data_4746 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4746 _Entry.Title ; Average solution structure of d(TTGGCCAA)2 bound to Chromomycin-A3 and cobalt ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-05-23 _Entry.Accession_date 2000-05-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 M. Gochin . . . 4746 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4746 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 127 4746 '13C chemical shifts' 80 4746 '31P chemical shifts' 7 4746 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-07-19 2000-06-12 update BMRB 'update DNA residue label to two-letter code' 4746 1 . . 2000-06-29 2000-06-12 original author 'original release' 4746 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4753 'zinc complex' 4746 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4746 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20264310 _Citation.DOI . _Citation.PubMed_ID 10801486 _Citation.Full_citation . _Citation.Title ; A high-resolution structure of a DNA-chromomycin-Co(II) complex determined from pseudocontact shifts in nuclear magnetic resonance ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Structure Fold. Des.' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 441 _Citation.Page_last 452 _Citation.Year 2000 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Gochin . . . 4746 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'drug bound in the minor groove of DNA' 4746 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4746 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17917690 _Citation.Full_citation 'Tu, K. and Gochin, M., J. AM. CHEM. SOC. 1999, v121, 9276-85' _Citation.Title 'Structure determination by restrained molecular dynamics using NMR pseudocontact shifts as experimentally determined constraints.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 121 _Citation.Journal_issue 40 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0002-7863 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 9276 _Citation.Page_last 9285 _Citation.Year 1999 _Citation.Details ; The structure of a DNA octamer d(TTGGCCAA)(2) complexed to chromomycin-A(3) and a single divalent cobalt ion has been solved by using the pseudocontact shifts due to the unpaired electrons on the cobalt. A protocol was developed and critically evaluated for using the pseudocontact shifts in structure determination. The pseudocontact shifts were input as experimental restraints in molecular dynamics simulations with or without NOE constraints. Both the magnitude and orientation of the susceptibility anisotropy tensor required for the shift calculations were determined during the simulations by iterative refinement. The pseudocontact shifts could be used to define the structure to a very high precision and accuracy compared with a corresponding NOE-determined structure. Convergence was obtained from different starting structures and tensors. A structure determination using both NOE's and pseudocontact shifts revealed a general agreement between the two data sets. However, some evidence for a discrepancy between NOE's and pseudocontact shifts was observed in the backbone and terminal base pairs of the DNA. Violations in shift or NOE restraints remaining in the final structures were examined and may be a reflection of motional averaging of the constraints and evidence for flexibility. This work demonstrates that pseudocontact shifts are a powerful tool for NMR structure determination. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 K. Tu K. . . 4746 2 2 M. Gochin M. . . 4746 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_DNA-drug _Assembly.Sf_category assembly _Assembly.Sf_framecode DNA-drug _Assembly.Entry_ID 4746 _Assembly.ID 1 _Assembly.Name 'D(TTGGCCAA)2 BOUND TO CHROMOMYCIN-A3 AND COBALT' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4746 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'd(TTGGCCAA) DNA octamer 1' 1 $DNA_octamer . . . native . . 1 . . 4746 1 2 'd(TTGGCCAA) DNA octamer 2' 1 $DNA_octamer . . . native . . 1 . . 4746 1 3 'chromomycin-A3 1' 2 $chromomycin . . . native . . 2 . . 4746 1 4 'chromomycin-A3 2' 2 $chromomycin . . . native . . 2 . . 4746 1 5 'cobalt(II) 1' 3 $CO . . . native . . 3 . . 4746 1 6 'cobalt(II) 2' 3 $CO . . . native . . 3 . . 4746 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1EKI . . . . . . 4746 1 . PDB 1EKH . . . . . . 4746 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'D(TTGGCCAA)2 BOUND TO CHROMOMYCIN-A3 AND COBALT' system 4746 1 DNA-drug abbreviation 4746 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_octamer _Entity.Sf_category entity _Entity.Sf_framecode DNA_octamer _Entity.Entry_ID 4746 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DNA octamer' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code TTGGCCAA _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DNA octamer' common 4746 1 DNA abbreviation 4746 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 11 DT . 4746 1 2 12 DT . 4746 1 3 13 DG . 4746 1 4 14 DG . 4746 1 5 15 DC . 4746 1 6 16 DC . 4746 1 7 17 DA . 4746 1 8 18 DA . 4746 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DT 1 1 4746 1 . DT 2 2 4746 1 . DG 3 3 4746 1 . DG 4 4 4746 1 . DC 5 5 4746 1 . DC 6 6 4746 1 . DA 7 7 4746 1 . DA 8 8 4746 1 stop_ save_ save_chromomycin _Entity.Sf_category entity _Entity.Sf_framecode chromomycin _Entity.Entry_ID 4746 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name chromomycin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XXXXXX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 6 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID chromomycin common 4746 2 chromomycin abbreviation 4746 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 21 1GL . 4746 2 2 22 2GL . 4746 2 3 23 DXB . 4746 2 4 24 1AR . 4746 2 5 25 DDA . 4746 2 6 26 DDA . 4746 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . 1GL 1 1 4746 2 . 2GL 2 2 4746 2 . DXB 3 3 4746 2 . 1AR 4 4 4746 2 . DDA 5 5 4746 2 . DDA 6 6 4746 2 stop_ save_ save_CO _Entity.Sf_category entity _Entity.Sf_framecode CO _Entity.Entry_ID 4746 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CO _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CO _Entity.Nonpolymer_comp_label $chem_comp_CO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CO . 4746 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4746 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_octamer . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4746 1 2 2 $chromomycin . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4746 1 3 3 $CO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4746 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 4746 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_octamer . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . 'Oligo's etc.' . . . . 4746 1 2 2 $chromomycin . vendor . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4746 1 3 3 $CO . vendor . . . . . . . . . . . . . . . . . . . . . . . . Sigma . . . . 4746 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1AR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1AR _Chem_comp.Entry_ID 4746 _Chem_comp.ID 1AR _Chem_comp.Provenance . _Chem_comp.Name 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSE _Chem_comp.Type L-saccharide _Chem_comp.BMRB_code . _Chem_comp.PDB_code 1AR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 1AR _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H16 O5' _Chem_comp.Formula_weight 204.220 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 19 11:38:50 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(OC1C(OC(O)CC1(O)C)C)C SMILES ACDLabs 10.04 4746 1AR C[C@@H]1O[C@H](O)C[C@](C)(O)[C@H]1OC(C)=O SMILES_CANONICAL CACTVS 3.341 4746 1AR C[CH]1O[CH](O)C[C](C)(O)[CH]1OC(C)=O SMILES CACTVS 3.341 4746 1AR C[C@H]1[C@@H]([C@@](C[C@H](O1)O)(C)O)OC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4746 1AR CC1C(C(CC(O1)O)(C)O)OC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 4746 1AR InChI=1S/C9H16O5/c1-5-8(14-6(2)10)9(3,12)4-7(11)13-5/h5,7-8,11-12H,4H2,1-3H3/t5-,7-,8-,9-/m0/s1 InChI InChI 1.03 4746 1AR YJOQPCPEUGDGFS-ZITKLIBNSA-N InChIKey InChI 1.03 4746 1AR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 4-O-acetyl-2,6-dideoxy-3-C-methyl-beta-L-arabino-hexopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 4746 1AR '[(2S,3S,4S,6S)-4,6-dihydroxy-2,4-dimethyl-oxan-3-yl] ethanoate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4746 1AR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 . O1 . . O . . N 0 . . . . no yes . . . . -8.620 . -0.081 . -3.122 . 0.777 0.231 -3.774 1 . 4746 1AR C1 . C1 . . C . . S 0 . . . . no no . . . . -8.894 . -1.304 . -2.391 . 0.401 -0.190 -2.462 2 . 4746 1AR C2 . C2 . . C . . N 0 . . . . no no . . . . -10.121 . -1.927 . -3.027 . -0.881 0.533 -2.045 3 . 4746 1AR C3 . C3 . . C . . S 0 . . . . no no . . . . -11.336 . -1.021 . -3.163 . -1.295 0.051 -0.650 4 . 4746 1AR O3 . O3 . . O . . N 0 . . . . no no . . . . -12.285 . -1.706 . -3.954 . -2.404 0.823 -0.185 5 . 4746 1AR CC3 . CC3 . . C . . N 0 . . . . no no . . . . -12.022 . -0.770 . -1.833 . -1.688 -1.426 -0.713 6 . 4746 1AR C4 . C4 . . C . . S 0 . . . . no no . . . . -10.895 . 0.285 . -3.841 . -0.107 0.228 0.301 7 . 4746 1AR O4 . O4 . . O . . N 0 . . . . no no . . . . -11.962 . 1.308 . -3.921 . -0.425 -0.359 1.590 8 . 4746 1AR CME . CME . . C . . N 0 . . . . no no . . . . -12.807 . 3.139 . -5.083 . -0.214 -0.464 4.048 9 . 4746 1AR CO4 . CO4 . . C . . N 0 . . . . no no . . . . -12.343 . 1.707 . -5.162 . 0.116 0.145 2.710 10 . 4746 1AR OC4 . OC4 . . O . . N 0 . . . . no no . . . . -12.040 . 1.171 . -6.211 . 0.868 1.088 2.645 11 . 4746 1AR C5 . C5 . . C . . S 0 . . . . no no . . . . -9.704 . 0.879 . -3.091 . 1.116 -0.473 -0.292 12 . 4746 1AR O5 . O5 . . O . . N 0 . . . . no no . . . . -9.204 . -1.207 . -0.985 . 1.450 0.118 -1.546 13 . 4746 1AR C6 . C6 . . C . . N 0 . . . . no no . . . . -9.205 . 2.088 . -3.853 . 2.299 -0.333 0.667 14 . 4746 1AR HO1 . HO1 . . H . . N 0 . . . . no no . . . . -7.851 . 0.309 . -2.723 . 1.584 -0.249 -4.002 15 . 4746 1AR H1 . H1 . . H . . N 0 . . . . no no . . . . -7.957 . -1.903 . -2.462 . 0.225 -1.265 -2.463 16 . 4746 1AR H21 . H21 . . H . . N 0 . . . . no no . . . . -9.810 . -2.232 . -4.046 . -0.701 1.608 -2.020 17 . 4746 1AR H22 . H22 . . H . . N 0 . . . . no no . . . . -10.385 . -2.838 . -2.455 . -1.674 0.310 -2.758 18 . 4746 1AR HO3 . HO3 . . H . . N 0 . . . . no no . . . . -12.331 . -2.594 . -3.577 . -3.122 0.691 -0.820 19 . 4746 1AR HM31 . HM31 . . H . . N 0 . . . . no no . . . . -12.235 . -1.734 . -1.327 . -2.524 -1.550 -1.402 20 . 4746 1AR HM32 . HM32 . . H . . N 0 . . . . no no . . . . -11.405 . -0.154 . -1.150 . -0.839 -2.013 -1.062 21 . 4746 1AR HM33 . HM33 . . H . . N 0 . . . . no no . . . . -12.977 . -0.231 . -1.997 . -1.983 -1.766 0.278 22 . 4746 1AR H4 . H4 . . H . . N 0 . . . . no no . . . . -10.535 . 0.008 . -4.858 . 0.105 1.289 0.427 23 . 4746 1AR HM41 . HM41 . . H . . N 0 . . . . no no . . . . -13.183 . 3.441 . -6.082 . 0.314 0.075 4.834 24 . 4746 1AR HM42 . HM42 . . H . . N 0 . . . . no no . . . . -13.607 . 3.264 . -4.327 . -1.288 -0.398 4.222 25 . 4746 1AR HM43 . HM43 . . H . . N 0 . . . . no no . . . . -11.946 . 3.792 . -4.829 . 0.091 -1.510 4.056 26 . 4746 1AR H5 . H5 . . H . . N 0 . . . . no no . . . . -9.945 . 1.136 . -2.037 . 0.892 -1.530 -0.439 27 . 4746 1AR H61 . H61 . . H . . N 0 . . . . no no . . . . -9.922 . 2.931 . -3.779 . 3.170 -0.835 0.246 28 . 4746 1AR H62 . H62 . . H . . N 0 . . . . no no . . . . -8.234 . 2.424 . -3.433 . 2.524 0.722 0.814 29 . 4746 1AR H63 . H63 . . H . . N 0 . . . . no no . . . . -9.047 . 1.849 . -4.926 . 2.046 -0.788 1.625 30 . 4746 1AR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O1 C1 no N 1 . 4746 1AR 2 . SING O1 HO1 no N 2 . 4746 1AR 3 . SING C1 C2 no N 3 . 4746 1AR 4 . SING C1 O5 no N 4 . 4746 1AR 5 . SING C1 H1 no N 5 . 4746 1AR 6 . SING C2 C3 no N 6 . 4746 1AR 7 . SING C2 H21 no N 7 . 4746 1AR 8 . SING C2 H22 no N 8 . 4746 1AR 9 . SING C3 O3 no N 9 . 4746 1AR 10 . SING C3 CC3 no N 10 . 4746 1AR 11 . SING C3 C4 no N 11 . 4746 1AR 12 . SING O3 HO3 no N 12 . 4746 1AR 13 . SING CC3 HM31 no N 13 . 4746 1AR 14 . SING CC3 HM32 no N 14 . 4746 1AR 15 . SING CC3 HM33 no N 15 . 4746 1AR 16 . SING C4 O4 no N 16 . 4746 1AR 17 . SING C4 C5 no N 17 . 4746 1AR 18 . SING C4 H4 no N 18 . 4746 1AR 19 . SING O4 CO4 no N 19 . 4746 1AR 20 . SING CME CO4 no N 20 . 4746 1AR 21 . SING CME HM41 no N 21 . 4746 1AR 22 . SING CME HM42 no N 22 . 4746 1AR 23 . SING CME HM43 no N 23 . 4746 1AR 24 . DOUB CO4 OC4 no N 24 . 4746 1AR 25 . SING C5 O5 no N 25 . 4746 1AR 26 . SING C5 C6 no N 26 . 4746 1AR 27 . SING C5 H5 no N 27 . 4746 1AR 28 . SING C6 H61 no N 28 . 4746 1AR 29 . SING C6 H62 no N 29 . 4746 1AR 30 . SING C6 H63 no N 30 . 4746 1AR stop_ save_ save_chem_comp_1GL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1GL _Chem_comp.Entry_ID 4746 _Chem_comp.ID 1GL _Chem_comp.Provenance . _Chem_comp.Name 4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE _Chem_comp.Type D-saccharide _Chem_comp.BMRB_code . _Chem_comp.PDB_code 1GL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces BRI _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 1GL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H14 O4' _Chem_comp.Formula_weight 162.184 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EKH _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 19 11:40:17 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O(C1C(OC(O)CC1O)C)C SMILES ACDLabs 10.04 4746 1GL CO[C@H]1[C@@H](C)O[C@H](O)C[C@H]1O SMILES_CANONICAL CACTVS 3.341 4746 1GL CO[CH]1[CH](C)O[CH](O)C[CH]1O SMILES CACTVS 3.341 4746 1GL C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O)O)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4746 1GL CC1C(C(CC(O1)O)O)OC SMILES 'OpenEye OEToolkits' 1.5.0 4746 1GL InChI=1S/C7H14O4/c1-4-7(10-2)5(8)3-6(9)11-4/h4-9H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1 InChI InChI 1.03 4746 1GL CDRBUGSWTNDUSM-JWXFUTCRSA-N InChIKey InChI 1.03 4746 1GL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2,6-dideoxy-4-O-methyl-alpha-D-lyxo-hexopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 4746 1GL (2S,4R,5R,6R)-5-methoxy-6-methyl-oxane-2,4-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4746 1GL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 . O1 . . O . . N 0 . . . . no yes . . . . 11.223 . -3.851 . -2.823 . 0.746 -0.584 -2.456 1 . 4746 1GL C1 . C1 . . C . . S 0 . . . . no no . . . . 12.027 . -5.019 . -3.145 . 0.568 0.646 -1.751 2 . 4746 1GL C2 . C2 . . C . . N 0 . . . . no no . . . . 13.336 . -4.479 . -3.690 . 1.490 0.669 -0.530 3 . 4746 1GL C3 . C3 . . C . . R 0 . . . . no no . . . . 13.123 . -3.710 . -4.969 . 1.157 -0.526 0.372 4 . 4746 1GL O3 . O3 . . O . . N 0 . . . . no no . . . . 14.365 . -3.157 . -5.408 . 1.907 -0.434 1.585 5 . 4746 1GL C4 . C4 . . C . . R 0 . . . . no no . . . . 12.413 . -4.597 . -6.004 . -0.342 -0.498 0.685 6 . 4746 1GL O4 . O4 . . O . . N 0 . . . . no no . . . . 13.306 . -5.711 . -6.396 . -0.643 0.650 1.479 7 . 4746 1GL CME . CME . . C . . N 0 . . . . no no . . . . 13.803 . -5.456 . -7.722 . -0.511 0.254 2.845 8 . 4746 1GL C5 . C5 . . C . . R 0 . . . . no no . . . . 11.126 . -5.182 . -5.382 . -1.126 -0.433 -0.627 9 . 4746 1GL O5 . O5 . . O . . N 0 . . . . no no . . . . 11.469 . -5.905 . -4.152 . -0.790 0.760 -1.332 10 . 4746 1GL C6 . C6 . . C . . N 0 . . . . no no . . . . 10.426 . -6.140 . -6.324 . -2.626 -0.438 -0.325 11 . 4746 1GL HO1 . HO1 . . H . . N 0 . . . . no no . . . . 10.403 . -4.189 . -2.481 . 0.152 -0.557 -3.219 12 . 4746 1GL H1 . H1 . . H . . N 0 . . . . no no . . . . 12.109 . -5.632 . -2.217 . 0.815 1.479 -2.409 13 . 4746 1GL H21 . H21 . . H . . N 0 . . . . no no . . . . 13.873 . -3.866 . -2.929 . 2.528 0.602 -0.856 14 . 4746 1GL H22 . H22 . . H . . N 0 . . . . no no . . . . 14.089 . -5.290 . -3.821 . 1.340 1.596 0.022 15 . 4746 1GL H3 . H3 . . H . . N 0 . . . . no no . . . . 12.442 . -2.841 . -4.805 . 1.407 -1.454 -0.142 16 . 4746 1GL HO3 . HO3 . . H . . N 0 . . . . no no . . . . 14.230 . -2.672 . -6.214 . 2.842 -0.442 1.336 17 . 4746 1GL H4 . H4 . . H . . N 0 . . . . no no . . . . 12.156 . -3.985 . -6.900 . -0.618 -1.400 1.230 18 . 4746 1GL HM41 . HM41 . . H . . N 0 . . . . no no . . . . 14.475 . -6.294 . -8.017 . -0.733 1.103 3.493 19 . 4746 1GL HM42 . HM42 . . H . . N 0 . . . . no no . . . . 12.984 . -5.284 . -8.459 . -1.208 -0.555 3.058 20 . 4746 1GL HM43 . HM43 . . H . . N 0 . . . . no no . . . . 14.298 . -4.460 . -7.808 . 0.507 -0.085 3.028 21 . 4746 1GL H5 . H5 . . H . . N 0 . . . . no no . . . . 10.436 . -4.331 . -5.169 . -0.877 -1.299 -1.241 22 . 4746 1GL H61 . H61 . . H . . N 0 . . . . no no . . . . 9.496 . -6.562 . -5.875 . -3.185 -0.392 -1.259 23 . 4746 1GL H62 . H62 . . H . . N 0 . . . . no no . . . . 10.217 . -5.659 . -7.308 . -2.886 -1.352 0.209 24 . 4746 1GL H63 . H63 . . H . . N 0 . . . . no no . . . . 11.114 . -6.948 . -6.664 . -2.875 0.425 0.290 25 . 4746 1GL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O1 C1 no N 1 . 4746 1GL 2 . SING O1 HO1 no N 2 . 4746 1GL 3 . SING C1 C2 no N 3 . 4746 1GL 4 . SING C1 O5 no N 4 . 4746 1GL 5 . SING C1 H1 no N 5 . 4746 1GL 6 . SING C2 C3 no N 6 . 4746 1GL 7 . SING C2 H21 no N 7 . 4746 1GL 8 . SING C2 H22 no N 8 . 4746 1GL 9 . SING C3 O3 no N 9 . 4746 1GL 10 . SING C3 C4 no N 10 . 4746 1GL 11 . SING C3 H3 no N 11 . 4746 1GL 12 . SING O3 HO3 no N 12 . 4746 1GL 13 . SING C4 O4 no N 13 . 4746 1GL 14 . SING C4 C5 no N 14 . 4746 1GL 15 . SING C4 H4 no N 15 . 4746 1GL 16 . SING O4 CME no N 16 . 4746 1GL 17 . SING CME HM41 no N 17 . 4746 1GL 18 . SING CME HM42 no N 18 . 4746 1GL 19 . SING CME HM43 no N 19 . 4746 1GL 20 . SING C5 O5 no N 20 . 4746 1GL 21 . SING C5 C6 no N 21 . 4746 1GL 22 . SING C5 H5 no N 22 . 4746 1GL 23 . SING C6 H61 no N 23 . 4746 1GL 24 . SING C6 H62 no N 24 . 4746 1GL 25 . SING C6 H63 no N 25 . 4746 1GL stop_ save_ save_chem_comp_2GL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2GL _Chem_comp.Entry_ID 4746 _Chem_comp.ID 2GL _Chem_comp.Provenance . _Chem_comp.Name 4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE _Chem_comp.Type D-saccharide _Chem_comp.BMRB_code . _Chem_comp.PDB_code 2GL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 2GL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H14 O5' _Chem_comp.Formula_weight 190.194 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EKH _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 19 11:44:52 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(OC1C(OC(O)CC1O)C)C SMILES ACDLabs 10.04 4746 2GL C[C@H]1O[C@H](O)C[C@@H](O)[C@H]1OC(C)=O SMILES_CANONICAL CACTVS 3.341 4746 2GL C[CH]1O[CH](O)C[CH](O)[CH]1OC(C)=O SMILES CACTVS 3.341 4746 2GL C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O)O)OC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4746 2GL CC1C(C(CC(O1)O)O)OC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 4746 2GL InChI=1S/C8H14O5/c1-4-8(13-5(2)9)6(10)3-7(11)12-4/h4,6-8,10-11H,3H2,1-2H3/t4-,6-,7+,8+/m1/s1 InChI InChI 1.03 4746 2GL VJCDYXNEQSTOMG-GVYWOMJSSA-N InChIKey InChI 1.03 4746 2GL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 4-O-acetyl-2,6-dideoxy-alpha-D-lyxo-hexopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 4746 2GL '[(2R,3R,4R,6S)-4,6-dihydroxy-2-methyl-oxan-3-yl] ethanoate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4746 2GL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 . O1 . . O . . N 0 . . . . no yes . . . . -8.083 . 3.360 . 0.935 . -0.173 -0.168 -2.636 1 . 4746 2GL C1 . C1 . . C . . S 0 . . . . no no . . . . -7.694 . 3.647 . -0.417 . 0.851 0.516 -1.915 2 . 4746 2GL C2 . C2 . . C . . N 0 . . . . no no . . . . -8.977 . 3.938 . -1.115 . 0.971 -0.072 -0.507 3 . 4746 2GL C3 . C3 . . C . . S 0 . . . . no no . . . . -9.686 . 5.120 . -0.474 . 2.015 0.676 0.316 4 . 4746 2GL O3 . O3 . . O . . N 0 . . . . no no . . . . -11.006 . 5.147 . -1.115 . 3.316 0.395 -0.192 5 . 4746 2GL C4 . C4 . . C . . R 0 . . . . no no . . . . -9.830 . 4.916 . 1.050 . 1.737 2.178 0.257 6 . 4746 2GL O4 . O4 . . O . . N 0 . . . . no no . . . . -10.765 . 3.818 . 1.366 . 2.762 2.888 0.938 7 . 4746 2GL CME . CME . . C . . N 0 . . . . no no . . . . -12.329 . 2.580 . 2.456 . 3.735 4.850 1.766 8 . 4746 2GL CO4 . CO4 . . C . . N 0 . . . . no no . . . . -11.702 . 3.938 . 2.290 . 2.583 4.237 1.028 9 . 4746 2GL OC4 . OC4 . . O . . N 0 . . . . no no . . . . -11.866 . 4.869 . 3.058 . 1.637 4.875 0.583 10 . 4746 2GL C5 . C5 . . C . . R 0 . . . . no no . . . . -8.401 . 4.608 . 1.539 . 1.537 2.704 -1.173 11 . 4746 2GL O5 . O5 . . O . . N 0 . . . . no no . . . . -7.138 . 2.497 . -1.066 . 0.569 1.916 -1.874 12 . 4746 2GL C6 . C6 . . C . . N 0 . . . . no no . . . . -8.325 . 4.501 . 3.052 . 2.811 2.881 -1.999 13 . 4746 2GL HO1 . HO1 . . H . . N 0 . . . . no no . . . . -7.264 . 3.174 . 1.380 . -0.497 0.450 -3.310 14 . 4746 2GL H1 . H1 . . H . . N 0 . . . . no no . . . . -6.969 . 4.469 . -0.500 . 1.780 0.361 -2.475 15 . 4746 2GL H21 . H21 . . H . . N 0 . . . . no no . . . . -9.627 . 3.042 . -1.096 . 1.221 -1.137 -0.580 16 . 4746 2GL H22 . H22 . . H . . N 0 . . . . no no . . . . -8.682 . 4.153 . -2.156 . -0.003 -0.005 -0.006 17 . 4746 2GL H3 . H3 . . H . . N 0 . . . . no no . . . . -9.131 . 6.060 . -0.609 . 2.007 0.329 1.355 18 . 4746 2GL HO3 . HO3 . . H . . N 0 . . . . no no . . . . -11.682 . 5.153 . -0.448 . 3.416 -0.570 -0.184 19 . 4746 2GL H4 . H4 . . H . . N 0 . . . . no no . . . . -10.161 . 5.863 . 1.523 . 0.803 2.357 0.807 20 . 4746 2GL HM41 . HM41 . . H . . N 0 . . . . no no . . . . -13.126 . 2.642 . 3.220 . 4.664 4.665 1.222 21 . 4746 2GL HM42 . HM42 . . H . . N 0 . . . . no no . . . . -12.753 . 2.244 . 1.486 . 3.790 4.435 2.776 22 . 4746 2GL HM43 . HM43 . . H . . N 0 . . . . no no . . . . -11.554 . 1.854 . 2.778 . 3.583 5.930 1.842 23 . 4746 2GL H5 . H5 . . H . . N 0 . . . . no no . . . . -7.720 . 5.433 . 1.207 . 1.107 3.710 -1.092 24 . 4746 2GL H61 . H61 . . H . . N 0 . . . . no no . . . . -9.082 . 3.803 . 3.458 . 3.123 1.927 -2.433 25 . 4746 2GL H62 . H62 . . H . . N 0 . . . . no no . . . . -7.313 . 4.163 . 3.364 . 2.645 3.592 -2.814 26 . 4746 2GL H63 . H63 . . H . . N 0 . . . . no no . . . . -8.510 . 5.499 . 3.503 . 3.625 3.258 -1.374 27 . 4746 2GL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O1 C1 no N 1 . 4746 2GL 2 . SING O1 HO1 no N 2 . 4746 2GL 3 . SING C1 C2 no N 3 . 4746 2GL 4 . SING C1 O5 no N 4 . 4746 2GL 5 . SING C1 H1 no N 5 . 4746 2GL 6 . SING C2 C3 no N 6 . 4746 2GL 7 . SING C2 H21 no N 7 . 4746 2GL 8 . SING C2 H22 no N 8 . 4746 2GL 9 . SING C3 O3 no N 9 . 4746 2GL 10 . SING C3 C4 no N 10 . 4746 2GL 11 . SING C3 H3 no N 11 . 4746 2GL 12 . SING O3 HO3 no N 12 . 4746 2GL 13 . SING C4 O4 no N 13 . 4746 2GL 14 . SING C4 C5 no N 14 . 4746 2GL 15 . SING C4 H4 no N 15 . 4746 2GL 16 . SING O4 CO4 no N 16 . 4746 2GL 17 . SING CME CO4 no N 17 . 4746 2GL 18 . SING CME HM41 no N 18 . 4746 2GL 19 . SING CME HM42 no N 19 . 4746 2GL 20 . SING CME HM43 no N 20 . 4746 2GL 21 . DOUB CO4 OC4 no N 21 . 4746 2GL 22 . SING C5 O5 no N 22 . 4746 2GL 23 . SING C5 C6 no N 23 . 4746 2GL 24 . SING C5 H5 no N 24 . 4746 2GL 25 . SING C6 H61 no N 25 . 4746 2GL 26 . SING C6 H62 no N 26 . 4746 2GL 27 . SING C6 H63 no N 27 . 4746 2GL stop_ save_ save_chem_comp_DDA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DDA _Chem_comp.Entry_ID 4746 _Chem_comp.ID DDA _Chem_comp.Provenance . _Chem_comp.Name 2,6-DIDEOXY-BETA-D-GLUCOSE _Chem_comp.Type D-saccharide _Chem_comp.BMRB_code . _Chem_comp.PDB_code DDA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DDA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 2,6-DIDEOXY-BETA-D-MANNOSE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O4' _Chem_comp.Formula_weight 148.157 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EKH _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 19 11:46:10 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID OC1C(OC(O)CC1O)C SMILES ACDLabs 10.04 4746 DDA C[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 4746 DDA C[CH]1O[CH](O)C[CH](O)[CH]1O SMILES CACTVS 3.341 4746 DDA C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4746 DDA CC1C(C(CC(O1)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 4746 DDA InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6-/m1/s1 InChI InChI 1.03 4746 DDA FDWRIIDFYSUTDP-KVTDHHQDSA-N InChIKey InChI 1.03 4746 DDA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2,6-dideoxy-beta-D-arabino-hexopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 4746 DDA (2R,4R,5S,6R)-6-methyloxane-2,4,5-triol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4746 DDA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . R 0 . . . . no no . . . . -6.293 . -1.061 . 1.339 . 1.631 -0.142 -0.336 1 . 4746 DDA C2 . C2 . . C . . N 0 . . . . no no . . . . -7.109 . -1.494 . 0.141 . 0.838 -1.361 0.140 2 . 4746 DDA C3 . C3 . . C . . R 0 . . . . no no . . . . -8.191 . -0.491 . -0.234 . -0.627 -1.201 -0.284 3 . 4746 DDA C4 . C4 . . C . . S 0 . . . . no no . . . . -8.933 . 0.021 . 0.999 . -1.139 0.150 0.226 4 . 4746 DDA C5 . C5 . . C . . R 0 . . . . no no . . . . -7.921 . 0.441 . 2.035 . -0.197 1.255 -0.257 5 . 4746 DDA C6 . C6 . . C . . N 0 . . . . no no . . . . -8.521 . 0.972 . 3.289 . -0.720 2.613 0.218 6 . 4746 DDA O5 . O5 . . O . . N 0 . . . . no yes . . . . -7.219 . -0.743 . 2.382 . 1.110 1.040 0.271 7 . 4746 DDA O1 . O1 . . O . . N 0 . . . . no no . . . . -5.597 . -2.222 . 1.779 . 3.003 -0.298 0.029 8 . 4746 DDA O3 . O3 . . O . . N 0 . . . . no no . . . . -9.204 . -1.207 . -0.985 . -1.407 -2.257 0.279 9 . 4746 DDA O4 . O4 . . O . . N 0 . . . . no no . . . . -9.828 . 1.095 . 0.699 . -2.454 0.386 -0.282 10 . 4746 DDA H1 . H1 . . H . . N 0 . . . . no no . . . . -5.625 . -0.219 . 1.103 . 1.551 -0.058 -1.419 11 . 4746 DDA H21 . H21 . . H . . N 0 . . . . no no . . . . -7.609 . -2.438 . 0.404 . 1.251 -2.264 -0.310 12 . 4746 DDA H22 . H22 . . H . . N 0 . . . . no no . . . . -6.430 . -1.608 . -0.717 . 0.897 -1.434 1.226 13 . 4746 DDA H3 . H3 . . H . . N 0 . . . . no no . . . . -7.711 . 0.337 . -0.777 . -0.698 -1.234 -1.371 14 . 4746 DDA H4 . H4 . . H . . N 0 . . . . no no . . . . -9.558 . -0.797 . 1.388 . -1.166 0.142 1.316 15 . 4746 DDA H5 . H5 . . H . . N 0 . . . . no no . . . . -7.304 . 1.246 . 1.609 . -0.155 1.244 -1.346 16 . 4746 DDA H61 . H61 . . H . . N 0 . . . . no no . . . . -9.275 . 0.264 . 3.663 . -0.051 3.401 -0.128 17 . 4746 DDA H62 . H62 . . H . . N 0 . . . . no no . . . . -8.998 . 1.942 . 3.085 . -1.718 2.780 -0.187 18 . 4746 DDA H63 . H63 . . H . . N 0 . . . . no no . . . . -7.734 . 1.103 . 4.046 . -0.763 2.625 1.307 19 . 4746 DDA HO1 . HO1 . . H . . N 0 . . . . no no . . . . -4.674 . -2.020 . 1.877 . 3.469 0.487 -0.291 20 . 4746 DDA HO3 . HO3 . . H . . N 0 . . . . no no . . . . -9.959 . -1.364 . -0.430 . -1.041 -3.086 -0.059 21 . 4746 DDA HO4 . HO4 . . H . . N 0 . . . . no no . . . . -10.714 . 0.760 . 0.632 . -3.011 -0.336 0.040 22 . 4746 DDA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 4746 DDA 2 . SING C1 O5 no N 2 . 4746 DDA 3 . SING C1 O1 no N 3 . 4746 DDA 4 . SING C1 H1 no N 4 . 4746 DDA 5 . SING C2 C3 no N 5 . 4746 DDA 6 . SING C2 H21 no N 6 . 4746 DDA 7 . SING C2 H22 no N 7 . 4746 DDA 8 . SING C3 C4 no N 8 . 4746 DDA 9 . SING C3 O3 no N 9 . 4746 DDA 10 . SING C3 H3 no N 10 . 4746 DDA 11 . SING C4 C5 no N 11 . 4746 DDA 12 . SING C4 O4 no N 12 . 4746 DDA 13 . SING C4 H4 no N 13 . 4746 DDA 14 . SING C5 C6 no N 14 . 4746 DDA 15 . SING C5 O5 no N 15 . 4746 DDA 16 . SING C5 H5 no N 16 . 4746 DDA 17 . SING C6 H61 no N 17 . 4746 DDA 18 . SING C6 H62 no N 18 . 4746 DDA 19 . SING C6 H63 no N 19 . 4746 DDA 20 . SING O1 HO1 no N 20 . 4746 DDA 21 . SING O3 HO3 no N 21 . 4746 DDA 22 . SING O4 HO4 no N 22 . 4746 DDA stop_ save_ save_chem_comp_DXB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DXB _Chem_comp.Entry_ID 4746 _Chem_comp.ID DXB _Chem_comp.Provenance . _Chem_comp.Name 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-METHYL-ANTHRACENE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code DXB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DXB _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H24 O7' _Chem_comp.Formula_weight 388.411 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BP8 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 19 11:48:13 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c(O)c1c2O)C)C3 SMILES ACDLabs 10.04 4746 DXB CO[C@@H]([C@H]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[C@@H](O)[C@H](C)O SMILES_CANONICAL CACTVS 3.341 4746 DXB CO[CH]([CH]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[CH](O)[CH](C)O SMILES CACTVS 3.341 4746 DXB Cc1ccc2cc3c(c(c2c1O)O)C(=O)C[C@@H](C3)[C@@H](C(=O)[C@H]([C@H](C)O)O)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4746 DXB Cc1ccc2cc3c(c(c2c1O)O)C(=O)CC(C3)C(C(=O)C(C(C)O)O)OC SMILES 'OpenEye OEToolkits' 1.5.0 4746 DXB InChI=1S/C21H24O7/c1-9-4-5-11-6-12-7-13(21(28-3)20(27)18(25)10(2)22)8-14(23)15(12)19(26)16(11)17(9)24/h4-6,10,13,18,21-22,24-26H,7-8H2,1-3H3/t10-,13+,18-,21-/m0/s1 InChI InChI 1.03 4746 DXB XBKVKSRQTHGEJA-LAHPPJGFSA-N InChIKey InChI 1.03 4746 DXB stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (1S)-5-deoxy-1-C-[(2R)-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-L-ribulose 'SYSTEMATIC NAME' ACDLabs 10.04 4746 DXB (3R)-3-[(1S,3S,4S)-3,4-dihydroxy-1-methoxy-2-oxo-pentyl]-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4746 DXB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . no no . . . . -7.336 . -3.011 . 14.740 . -1.404 0.043 -0.089 1 . 4746 DXB O1 . O1 . . O . . N 0 . . . . no no . . . . -6.239 . -2.538 . 14.856 . -2.578 -0.225 -0.234 2 . 4746 DXB C9A . C9A . . C . . N 0 . . . . yes no . . . . -7.705 . -3.669 . 13.493 . -0.485 0.074 -1.235 3 . 4746 DXB C2 . C2 . . C . . N 0 . . . . no no . . . . -8.421 . -2.880 . 15.841 . -0.836 0.358 1.277 4 . 4746 DXB C3 . C3 . . C . . R 0 . . . . no no . . . . -9.761 . -2.714 . 15.098 . 0.510 -0.367 1.394 5 . 4746 DXB C4 . C4 . . C . . N 0 . . . . no no . . . . -10.099 . -3.995 . 14.309 . 1.483 0.200 0.366 6 . 4746 DXB C4A . C4A . . C . . N 0 . . . . yes no . . . . -9.031 . -4.135 . 13.260 . 0.906 0.140 -1.023 7 . 4746 DXB C10 . C10 . . C . . N 0 . . . . yes no . . . . -9.374 . -4.713 . 12.023 . 1.758 0.157 -2.082 8 . 4746 DXB C5A . C5A . . C . . N 0 . . . . yes no . . . . -8.374 . -4.837 . 11.060 . 1.267 0.118 -3.401 9 . 4746 DXB C5 . C5 . . C . . N 0 . . . . yes no . . . . -8.716 . -5.290 . 9.805 . 2.143 0.136 -4.497 10 . 4746 DXB C6 . C6 . . C . . N 0 . . . . yes no . . . . -7.787 . -5.319 . 8.789 . 1.647 0.103 -5.767 11 . 4746 DXB C7 . C7 . . C . . N 0 . . . . yes no . . . . -6.483 . -4.977 . 9.027 . 0.278 0.050 -6.002 12 . 4746 DXB CC7 . CC7 . . C . . N 0 . . . . no no . . . . -5.454 . -5.084 . 7.980 . -0.234 0.017 -7.419 13 . 4746 DXB C8 . C8 . . C . . N 0 . . . . yes no . . . . -6.115 . -4.526 . 10.256 . -0.614 0.028 -4.952 14 . 4746 DXB O8 . O8 . . O . . N 0 . . . . no no . . . . -4.791 . -4.253 . 10.447 . -1.950 -0.023 -5.191 15 . 4746 DXB C8A . C8A . . C . . N 0 . . . . yes no . . . . -7.066 . -4.413 . 11.291 . -0.129 0.060 -3.630 16 . 4746 DXB C9 . C9 . . C . . N 0 . . . . yes no . . . . -6.748 . -3.809 . 12.488 . -1.007 0.036 -2.531 17 . 4746 DXB O9 . O9 . . O . . N 0 . . . . no no . . . . -5.529 . -3.196 . 12.504 . -2.345 -0.023 -2.727 18 . 4746 DXB CME . CME . . C . . N 0 . . . . no no . . . . -10.593 . -3.056 . 18.169 . 3.261 0.298 3.329 19 . 4746 DXB C1S . C1S . . C . . S 0 . . . . no no . . . . -10.916 . -2.210 . 15.959 . 1.078 -0.167 2.801 20 . 4746 DXB O1S . O1S . . O . . N 0 . . . . no no . . . . -11.309 . -3.136 . 16.958 . 2.387 -0.735 2.871 21 . 4746 DXB C2S . C2S . . C . . N 0 . . . . no no . . . . -12.126 . -1.870 . 15.067 . 0.182 -0.843 3.806 22 . 4746 DXB O2S . O2S . . O . . N 0 . . . . no no . . . . -11.995 . -1.692 . 13.888 . 0.378 -1.995 4.110 23 . 4746 DXB C3S . C3S . . C . . S 0 . . . . no no . . . . -13.467 . -1.809 . 15.722 . -0.958 -0.083 4.431 24 . 4746 DXB O3S . O3S . . O . . N 0 . . . . no no . . . . -14.187 . -0.610 . 15.454 . -2.017 -0.988 4.749 25 . 4746 DXB C4S . C4S . . C . . S 0 . . . . no no . . . . -14.277 . -3.053 . 15.304 . -0.473 0.604 5.709 26 . 4746 DXB O4S . O4S . . O . . N 0 . . . . no no . . . . -14.346 . -3.158 . 13.895 . 0.584 1.509 5.390 27 . 4746 DXB C5S . C5S . . C . . N 0 . . . . no no . . . . -13.646 . -4.360 . 15.811 . -1.632 1.376 6.343 28 . 4746 DXB H21 . H21 . . H . . N 0 . . . . no no . . . . -8.418 . -3.722 . 16.571 . -1.516 0.004 2.052 29 . 4746 DXB H22 . H22 . . H . . N 0 . . . . no no . . . . -8.214 . -2.065 . 16.574 . -0.687 1.433 1.378 30 . 4746 DXB H3 . H3 . . H . . N 0 . . . . no no . . . . -9.615 . -1.883 . 14.368 . 0.366 -1.432 1.209 31 . 4746 DXB H4A . H4A . . H . . N 0 . . . . no no . . . . -10.208 . -4.897 . 14.954 . 1.702 1.238 0.617 32 . 4746 DXB H4E . H4E . . H . . N 0 . . . . no no . . . . -11.133 . -3.999 . 13.892 . 2.409 -0.374 0.394 33 . 4746 DXB H10 . H10 . . H . . N 0 . . . . no no . . . . -10.399 . -5.059 . 11.813 . 2.824 0.201 -1.910 34 . 4746 DXB H5 . H5 . . H . . N 0 . . . . no no . . . . -9.746 . -5.633 . 9.611 . 3.210 0.175 -4.335 35 . 4746 DXB H6 . H6 . . H . . N 0 . . . . no no . . . . -8.091 . -5.619 . 7.772 . 2.330 0.119 -6.604 36 . 4746 DXB HM71 . HM71 . . H . . N 0 . . . . no no . . . . -4.391 . -4.805 . 8.173 . -0.395 1.036 -7.771 37 . 4746 DXB HM72 . HM72 . . H . . N 0 . . . . no no . . . . -5.468 . -6.129 . 7.591 . 0.497 -0.476 -8.059 38 . 4746 DXB HM73 . HM73 . . H . . N 0 . . . . no no . . . . -5.804 . -4.503 . 7.095 . -1.175 -0.531 -7.452 39 . 4746 DXB HO8 . HO8 . . H . . N 0 . . . . no no . . . . -4.533 . -3.937 . 11.305 . -2.259 0.891 -5.250 40 . 4746 DXB HO9 . HO9 . . H . . N 0 . . . . no no . . . . -4.877 . -3.291 . 11.819 . -2.661 0.889 -2.779 41 . 4746 DXB HM11 . HM11 . . H . . N 0 . . . . no no . . . . -10.902 . -3.784 . 18.954 . 4.260 -0.111 3.482 42 . 4746 DXB HM12 . HM12 . . H . . N 0 . . . . no no . . . . -9.498 . -3.145 . 17.973 . 3.305 1.093 2.584 43 . 4746 DXB HM13 . HM13 . . H . . N 0 . . . . no no . . . . -10.636 . -2.017 . 18.571 . 2.886 0.702 4.269 44 . 4746 DXB HS1 . HS1 . . H . . N 0 . . . . no no . . . . -10.550 . -1.296 . 16.483 . 1.132 0.899 3.022 45 . 4746 DXB HS3 . HS3 . . H . . N 0 . . . . no no . . . . -13.303 . -1.802 . 16.824 . -1.322 0.668 3.729 46 . 4746 DXB HO3 . HO3 . . H . . N 0 . . . . no no . . . . -15.039 . -0.571 . 15.870 . -1.654 -1.635 5.370 47 . 4746 DXB HS4 . HS4 . . H . . N 0 . . . . no no . . . . -15.288 . -2.918 . 15.754 . -0.110 -0.146 6.410 48 . 4746 DXB HO4 . HO4 . . H . . N 0 . . . . no no . . . . -14.845 . -3.924 . 13.637 . 0.222 2.156 4.769 49 . 4746 DXB HM51 . HM51 . . H . . N 0 . . . . no no . . . . -14.231 . -5.259 . 15.508 . -1.286 1.866 7.254 50 . 4746 DXB HM52 . HM52 . . H . . N 0 . . . . no no . . . . -12.582 . -4.445 . 15.487 . -1.995 2.128 5.642 51 . 4746 DXB HM53 . HM53 . . H . . N 0 . . . . no no . . . . -13.494 . -4.331 . 16.915 . -2.439 0.686 6.586 52 . 4746 DXB stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1 no N 1 . 4746 DXB 2 . SING C1 C9A no N 2 . 4746 DXB 3 . SING C1 C2 no N 3 . 4746 DXB 4 . DOUB C9A C4A yes N 4 . 4746 DXB 5 . SING C9A C9 yes N 5 . 4746 DXB 6 . SING C2 C3 no N 6 . 4746 DXB 7 . SING C2 H21 no N 7 . 4746 DXB 8 . SING C2 H22 no N 8 . 4746 DXB 9 . SING C3 C4 no N 9 . 4746 DXB 10 . SING C3 C1S no N 10 . 4746 DXB 11 . SING C3 H3 no N 11 . 4746 DXB 12 . SING C4 C4A no N 12 . 4746 DXB 13 . SING C4 H4A no N 13 . 4746 DXB 14 . SING C4 H4E no N 14 . 4746 DXB 15 . SING C4A C10 yes N 15 . 4746 DXB 16 . DOUB C10 C5A yes N 16 . 4746 DXB 17 . SING C10 H10 no N 17 . 4746 DXB 18 . SING C5A C5 yes N 18 . 4746 DXB 19 . SING C5A C8A yes N 19 . 4746 DXB 20 . DOUB C5 C6 yes N 20 . 4746 DXB 21 . SING C5 H5 no N 21 . 4746 DXB 22 . SING C6 C7 yes N 22 . 4746 DXB 23 . SING C6 H6 no N 23 . 4746 DXB 24 . SING C7 CC7 no N 24 . 4746 DXB 25 . DOUB C7 C8 yes N 25 . 4746 DXB 26 . SING CC7 HM71 no N 26 . 4746 DXB 27 . SING CC7 HM72 no N 27 . 4746 DXB 28 . SING CC7 HM73 no N 28 . 4746 DXB 29 . SING C8 O8 no N 29 . 4746 DXB 30 . SING C8 C8A yes N 30 . 4746 DXB 31 . SING O8 HO8 no N 31 . 4746 DXB 32 . DOUB C8A C9 yes N 32 . 4746 DXB 33 . SING C9 O9 no N 33 . 4746 DXB 34 . SING O9 HO9 no N 34 . 4746 DXB 35 . SING CME O1S no N 35 . 4746 DXB 36 . SING CME HM11 no N 36 . 4746 DXB 37 . SING CME HM12 no N 37 . 4746 DXB 38 . SING CME HM13 no N 38 . 4746 DXB 39 . SING C1S O1S no N 39 . 4746 DXB 40 . SING C1S C2S no N 40 . 4746 DXB 41 . SING C1S HS1 no N 41 . 4746 DXB 42 . DOUB C2S O2S no N 42 . 4746 DXB 43 . SING C2S C3S no N 43 . 4746 DXB 44 . SING C3S O3S no N 44 . 4746 DXB 45 . SING C3S C4S no N 45 . 4746 DXB 46 . SING C3S HS3 no N 46 . 4746 DXB 47 . SING O3S HO3 no N 47 . 4746 DXB 48 . SING C4S O4S no N 48 . 4746 DXB 49 . SING C4S C5S no N 49 . 4746 DXB 50 . SING C4S HS4 no N 50 . 4746 DXB 51 . SING O4S HO4 no N 51 . 4746 DXB 52 . SING C5S HM51 no N 52 . 4746 DXB 53 . SING C5S HM52 no N 53 . 4746 DXB 54 . SING C5S HM53 no N 54 . 4746 DXB stop_ save_ save_chem_comp_CO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CO _Chem_comp.Entry_ID 4746 _Chem_comp.ID CO _Chem_comp.Provenance . _Chem_comp.Name 'COBALT (II) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CO _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Co _Chem_comp.Formula_weight 58.933 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 19 11:36:41 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Co+2] SMILES ACDLabs 10.04 4746 CO [Co++] SMILES_CANONICAL CACTVS 3.341 4746 CO [Co++] SMILES CACTVS 3.341 4746 CO [Co+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4746 CO [Co+2] SMILES 'OpenEye OEToolkits' 1.5.0 4746 CO InChI=1S/Co/q+2 InChI InChI 1.03 4746 CO XLJKHNWPARRRJB-UHFFFAOYSA-N InChIKey InChI 1.03 4746 CO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID cobalt(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 4746 CO 'cobalt(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4746 CO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CO . CO . . CO . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4746 CO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4746 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA octamer' . . . 1 $DNA_octamer . . 2 . . mM . . . . 4746 1 2 chromomycin . . . 2 $chromomycin . . 2 . . mM . . . . 4746 1 3 'COBALT (II) ION' . . . 3 $CO . . 2 . . mM . . . . 4746 1 4 NaCl . . . . . . . 100 . . mM . . . . 4746 1 5 'Na borate' . . . . . . . 10 . . mM . . . . 4746 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4746 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 0.2 n/a 4746 1 temperature 298 1 K 4746 1 'ionic strength' 110 . mM 4746 1 pressure 1 . atm 4746 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 4746 _Software.ID 1 _Software.Name NMRPipe _Software.Version 1.7 _Software.Details 'DeLaglio and Bax' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 4746 1 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 4746 _Software.ID 2 _Software.Name Sparky _Software.Version 3.0 _Software.Details 'Kneller and Goddard' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4746 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4746 _Software.ID 3 _Software.Name X-PLOR _Software.Version '3.0, 3.851' _Software.Details 'Brunger (modified Gochin and Tu)' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 4746 3 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4746 _Software.ID 4 _Software.Name FELIX _Software.Version 2.1 _Software.Details Biosym loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4746 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4746 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer GE _NMR_spectrometer.Model Omega _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4746 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer GE Omega . 500 . . . 4746 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4746 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4746 1 2 '13C-1H HMQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4746 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4746 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4746 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '13C-1H HMQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4746 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Internal TSP referenced to external TSP (in a co-axial capillary) because of susceptibility effects in the sample. All reported chemical shifts are relative to external TSP. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.00 external direct 1 External_in_the_sample cylindrical parallel_to_Bo . . . . . . 4746 1 C 13 TSP 'methyl protons' . . . . ppm 0.00 external direct 1 External_in_the_sample cylindrical parallel_to_Bo . . . . . . 4746 1 P 31 TMP phosphorous . . . . ppm 0.00 external direct 1 External_in_the_sample cylindrical parallel_to_Bo . . . . . . 4746 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4746 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4746 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DT H6 H 1 7.07 0.017 . 1 . . . . . . . . 4746 1 2 . 1 1 1 1 DT H71 H 1 0.78 0.021 . 1 . . . . . . . . 4746 1 3 . 1 1 1 1 DT H72 H 1 0.78 0.021 . 1 . . . . . . . . 4746 1 4 . 1 1 1 1 DT H73 H 1 0.78 0.021 . 1 . . . . . . . . 4746 1 5 . 1 1 1 1 DT C6 C 13 139.03 0.089 . 1 . . . . . . . . 4746 1 6 . 1 1 1 1 DT C7 C 13 13.52 0.066 . 1 . . . . . . . . 4746 1 7 . 1 1 1 1 DT H1' H 1 5.76 0.020 . 1 . . . . . . . . 4746 1 8 . 1 1 1 1 DT H2' H 1 1.87 0.035 . 1 . . . . . . . . 4746 1 9 . 1 1 1 1 DT H2'' H 1 2.31 0.032 . 1 . . . . . . . . 4746 1 10 . 1 1 1 1 DT H3' H 1 4.39 0.020 . 1 . . . . . . . . 4746 1 11 . 1 1 1 1 DT H4' H 1 3.91 0.014 . 1 . . . . . . . . 4746 1 12 . 1 1 1 1 DT H5' H 1 3.46 0.033 . 1 . . . . . . . . 4746 1 13 . 1 1 1 1 DT H5'' H 1 3.46 0.033 . 1 . . . . . . . . 4746 1 14 . 1 1 1 1 DT C1' C 13 87.38 0.094 . 1 . . . . . . . . 4746 1 15 . 1 1 1 1 DT C2' C 13 40.05 0.351 . 1 . . . . . . . . 4746 1 16 . 1 1 1 1 DT C3' C 13 77.31 0.104 . 1 . . . . . . . . 4746 1 17 . 1 1 1 1 DT C4' C 13 88.25 0.081 . 1 . . . . . . . . 4746 1 18 . 1 1 1 1 DT C5' C 13 63.16 0.124 . 1 . . . . . . . . 4746 1 19 . 1 1 2 2 DT H6 H 1 7.22 0.023 . 1 . . . . . . . . 4746 1 20 . 1 1 2 2 DT H71 H 1 0.72 0.025 . 1 . . . . . . . . 4746 1 21 . 1 1 2 2 DT H72 H 1 0.72 0.025 . 1 . . . . . . . . 4746 1 22 . 1 1 2 2 DT H73 H 1 0.72 0.025 . 1 . . . . . . . . 4746 1 23 . 1 1 2 2 DT C6 C 13 139.13 0.110 . 1 . . . . . . . . 4746 1 24 . 1 1 2 2 DT C7 C 13 13.52 0.066 . 1 . . . . . . . . 4746 1 25 . 1 1 2 2 DT H1' H 1 6.31 0.023 . 1 . . . . . . . . 4746 1 26 . 1 1 2 2 DT H2' H 1 2.53 0.026 . 1 . . . . . . . . 4746 1 27 . 1 1 2 2 DT H2'' H 1 2.80 0.032 . 1 . . . . . . . . 4746 1 28 . 1 1 2 2 DT H3' H 1 4.99 0.024 . 1 . . . . . . . . 4746 1 29 . 1 1 2 2 DT H4' H 1 4.50 0.017 . 1 . . . . . . . . 4746 1 30 . 1 1 2 2 DT H5' H 1 4.15 0.029 . 1 . . . . . . . . 4746 1 31 . 1 1 2 2 DT H5'' H 1 4.15 0.029 . 1 . . . . . . . . 4746 1 32 . 1 1 2 2 DT C1' C 13 86.62 0.108 . 1 . . . . . . . . 4746 1 33 . 1 1 2 2 DT C2' C 13 40.37 0.191 . 1 . . . . . . . . 4746 1 34 . 1 1 2 2 DT C3' C 13 77.29 0.104 . 1 . . . . . . . . 4746 1 35 . 1 1 2 2 DT C4' C 13 86.86 0.133 . 1 . . . . . . . . 4746 1 36 . 1 1 2 2 DT C5' C 13 68.13 0.183 . 1 . . . . . . . . 4746 1 37 . 1 1 2 2 DT P P 31 -3.99 0.025 . 1 . . . . . . . . 4746 1 38 . 1 1 3 3 DG H1 H 1 12.11 0.027 . 1 . . . . . . . . 4746 1 39 . 1 1 3 3 DG H21 H 1 15.06 0.090 . 1 . . . . . . . . 4746 1 40 . 1 1 3 3 DG H22 H 1 13.09 0.096 . 1 . . . . . . . . 4746 1 41 . 1 1 3 3 DG H8 H 1 8.05 0.023 . 1 . . . . . . . . 4746 1 42 . 1 1 3 3 DG C8 C 13 137.39 0.199 . 1 . . . . . . . . 4746 1 43 . 1 1 3 3 DG H1' H 1 8.41 0.026 . 1 . . . . . . . . 4746 1 44 . 1 1 3 3 DG H2' H 1 4.48 0.037 . 1 . . . . . . . . 4746 1 45 . 1 1 3 3 DG H2'' H 1 4.97 0.041 . 1 . . . . . . . . 4746 1 46 . 1 1 3 3 DG H3' H 1 5.86 0.032 . 1 . . . . . . . . 4746 1 47 . 1 1 3 3 DG H4' H 1 5.76 0.020 . 1 . . . . . . . . 4746 1 48 . 1 1 3 3 DG H5' H 1 5.03 0.025 . 1 . . . . . . . . 4746 1 49 . 1 1 3 3 DG H5'' H 1 5.11 0.046 . 1 . . . . . . . . 4746 1 50 . 1 1 3 3 DG C1' C 13 87.73 0.133 . 1 . . . . . . . . 4746 1 51 . 1 1 3 3 DG C2' C 13 43.60 0.285 . 1 . . . . . . . . 4746 1 52 . 1 1 3 3 DG C3' C 13 76.09 0.130 . 1 . . . . . . . . 4746 1 53 . 1 1 3 3 DG C4' C 13 86.86 0.133 . 1 . . . . . . . . 4746 1 54 . 1 1 3 3 DG C5' C 13 68.13 0.183 . 1 . . . . . . . . 4746 1 55 . 1 1 3 3 DG P P 31 -2.94 0.030 . 1 . . . . . . . . 4746 1 56 . 1 1 4 4 DG H1 H 1 -2.91 0.045 . 1 . . . . . . . . 4746 1 57 . 1 1 4 4 DG H21 H 1 -26.86 0.325 . 1 . . . . . . . . 4746 1 58 . 1 1 4 4 DG H22 H 1 18.44 0.073 . 1 . . . . . . . . 4746 1 59 . 1 1 4 4 DG H8 H 1 7.54 0.026 . 1 . . . . . . . . 4746 1 60 . 1 1 4 4 DG C8 C 13 136.27 0.192 . 1 . . . . . . . . 4746 1 61 . 1 1 4 4 DG H1' H 1 11.89 0.033 . 1 . . . . . . . . 4746 1 62 . 1 1 4 4 DG H2' H 1 8.23 0.063 . 1 . . . . . . . . 4746 1 63 . 1 1 4 4 DG H2'' H 1 11.50 0.052 . 1 . . . . . . . . 4746 1 64 . 1 1 4 4 DG H3' H 1 6.23 0.030 . 1 . . . . . . . . 4746 1 65 . 1 1 4 4 DG H4' H 1 8.53 0.030 . 1 . . . . . . . . 4746 1 66 . 1 1 4 4 DG H5' H 1 5.79 0.030 . 1 . . . . . . . . 4746 1 67 . 1 1 4 4 DG H5'' H 1 6.17 0.027 . 1 . . . . . . . . 4746 1 68 . 1 1 4 4 DG C1' C 13 91.82 0.155 . 1 . . . . . . . . 4746 1 69 . 1 1 4 4 DG C2' C 13 49.00 0.133 . 1 . . . . . . . . 4746 1 70 . 1 1 4 4 DG C3' C 13 77.45 0.170 . 1 . . . . . . . . 4746 1 71 . 1 1 4 4 DG C4' C 13 90.64 0.173 . 1 . . . . . . . . 4746 1 72 . 1 1 4 4 DG C5' C 13 71.42 0.143 . 1 . . . . . . . . 4746 1 73 . 1 1 4 4 DG P P 31 -2.02 0.030 . 1 . . . . . . . . 4746 1 74 . 1 1 5 5 DC H41 H 1 1.07 0.030 . 1 . . . . . . . . 4746 1 75 . 1 1 5 5 DC H42 H 1 0.25 0.029 . 1 . . . . . . . . 4746 1 76 . 1 1 5 5 DC H5 H 1 0.34 0.033 . 1 . . . . . . . . 4746 1 77 . 1 1 5 5 DC H6 H 1 4.66 0.056 . 1 . . . . . . . . 4746 1 78 . 1 1 5 5 DC C5 C 13 89.65 0.193 . 1 . . . . . . . . 4746 1 79 . 1 1 5 5 DC C6 C 13 133.73 0.199 . 1 . . . . . . . . 4746 1 80 . 1 1 5 5 DC H2' H 1 -29.45 0.234 . 1 . . . . . . . . 4746 1 81 . 1 1 5 5 DC H2'' H 1 -20.82 0.500 . 1 . . . . . . . . 4746 1 82 . 1 1 5 5 DC H3' H 1 -0.48 0.053 . 1 . . . . . . . . 4746 1 83 . 1 1 5 5 DC H4' H 1 28.54 0.224 . 1 . . . . . . . . 4746 1 84 . 1 1 5 5 DC H5' H 1 11.19 0.040 . 1 . . . . . . . . 4746 1 85 . 1 1 5 5 DC H5'' H 1 15.96 0.037 . 1 . . . . . . . . 4746 1 86 . 1 1 5 5 DC C3' C 13 69.52 0.226 . 1 . . . . . . . . 4746 1 87 . 1 1 5 5 DC C5' C 13 71.72 0.192 . 1 . . . . . . . . 4746 1 88 . 1 1 5 5 DC P P 31 -1.71 0.045 . 1 . . . . . . . . 4746 1 89 . 1 1 6 6 DC H41 H 1 -0.26 0.035 . 1 . . . . . . . . 4746 1 90 . 1 1 6 6 DC H42 H 1 3.47 0.046 . 1 . . . . . . . . 4746 1 91 . 1 1 6 6 DC H5 H 1 -6.22 0.036 . 1 . . . . . . . . 4746 1 92 . 1 1 6 6 DC H6 H 1 -14.72 0.088 . 1 . . . . . . . . 4746 1 93 . 1 1 6 6 DC C5 C 13 84.55 0.189 . 1 . . . . . . . . 4746 1 94 . 1 1 6 6 DC H2' H 1 -3.58 0.215 . 1 . . . . . . . . 4746 1 95 . 1 1 6 6 DC H3' H 1 -7.37 0.040 . 1 . . . . . . . . 4746 1 96 . 1 1 6 6 DC H4' H 1 -38.59 0.658 . 1 . . . . . . . . 4746 1 97 . 1 1 6 6 DC H5' H 1 -18.35 0.067 . 1 . . . . . . . . 4746 1 98 . 1 1 6 6 DC H5'' H 1 -41.21 0.522 . 1 . . . . . . . . 4746 1 99 . 1 1 6 6 DC C3' C 13 66.41 0.144 . 1 . . . . . . . . 4746 1 100 . 1 1 6 6 DC P P 31 -14.20 0.045 . 1 . . . . . . . . 4746 1 101 . 1 1 7 7 DA H2 H 1 8.04 0.031 . 1 . . . . . . . . 4746 1 102 . 1 1 7 7 DA H8 H 1 6.32 0.032 . 1 . . . . . . . . 4746 1 103 . 1 1 7 7 DA C2 C 13 155.14 0.089 . 1 . . . . . . . . 4746 1 104 . 1 1 7 7 DA C8 C 13 140.57 0.133 . 1 . . . . . . . . 4746 1 105 . 1 1 7 7 DA H1' H 1 8.50 0.031 . 1 . . . . . . . . 4746 1 106 . 1 1 7 7 DA H2' H 1 2.48 0.027 . 1 . . . . . . . . 4746 1 107 . 1 1 7 7 DA H2'' H 1 3.57 0.020 . 1 . . . . . . . . 4746 1 108 . 1 1 7 7 DA H3' H 1 5.79 0.024 . 1 . . . . . . . . 4746 1 109 . 1 1 7 7 DA H4' H 1 9.13 0.052 . 1 . . . . . . . . 4746 1 110 . 1 1 7 7 DA H5' H 1 5.95 0.058 . 1 . . . . . . . . 4746 1 111 . 1 1 7 7 DA H5'' H 1 8.41 0.060 . 1 . . . . . . . . 4746 1 112 . 1 1 7 7 DA C1' C 13 87.56 0.157 . 1 . . . . . . . . 4746 1 113 . 1 1 7 7 DA C2' C 13 42.29 0.133 . 1 . . . . . . . . 4746 1 114 . 1 1 7 7 DA C3' C 13 83.26 0.100 . 1 . . . . . . . . 4746 1 115 . 1 1 7 7 DA C4' C 13 91.33 0.273 . 1 . . . . . . . . 4746 1 116 . 1 1 7 7 DA C5' C 13 70.96 0.199 . 1 . . . . . . . . 4746 1 117 . 1 1 7 7 DA P P 31 -8.80 0.045 . 1 . . . . . . . . 4746 1 118 . 1 1 8 8 DA H2 H 1 7.72 0.016 . 1 . . . . . . . . 4746 1 119 . 1 1 8 8 DA H8 H 1 8.20 0.024 . 1 . . . . . . . . 4746 1 120 . 1 1 8 8 DA C2 C 13 154.83 0.085 . 1 . . . . . . . . 4746 1 121 . 1 1 8 8 DA C8 C 13 141.86 0.127 . 1 . . . . . . . . 4746 1 122 . 1 1 8 8 DA H1' H 1 6.95 0.024 . 1 . . . . . . . . 4746 1 123 . 1 1 8 8 DA H2' H 1 2.79 0.029 . 1 . . . . . . . . 4746 1 124 . 1 1 8 8 DA H2'' H 1 3.04 0.034 . 1 . . . . . . . . 4746 1 125 . 1 1 8 8 DA H3' H 1 5.48 0.016 . 1 . . . . . . . . 4746 1 126 . 1 1 8 8 DA H4' H 1 5.60 0.018 . 1 . . . . . . . . 4746 1 127 . 1 1 8 8 DA H5' H 1 5.77 0.033 . 1 . . . . . . . . 4746 1 128 . 1 1 8 8 DA H5'' H 1 6.40 0.032 . 1 . . . . . . . . 4746 1 129 . 1 1 8 8 DA C1' C 13 85.30 0.188 . 1 . . . . . . . . 4746 1 130 . 1 1 8 8 DA C2' C 13 42.83 0.186 . 1 . . . . . . . . 4746 1 131 . 1 1 8 8 DA C3' C 13 73.49 0.080 . 1 . . . . . . . . 4746 1 132 . 1 1 8 8 DA C4' C 13 88.78 0.097 . 1 . . . . . . . . 4746 1 133 . 1 1 8 8 DA C5' C 13 68.93 0.199 . 1 . . . . . . . . 4746 1 134 . 1 1 8 8 DA P P 31 -2.62 0.030 . 1 . . . . . . . . 4746 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 4746 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4746 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 3 2 1 1 1GL C1 C 13 99.75 0.084 . 1 . . . . . . . . 4746 2 2 . 3 2 1 1 1GL H1 H 1 8.45 0.018 . 1 . . . . . . . . 4746 2 3 . 3 2 1 1 1GL C2 C 13 36.31 0.114 . 1 . . . . . . . . 4746 2 4 . 3 2 1 1 1GL H2A H 1 4.07 0.027 . 1 . . . . . . . . 4746 2 5 . 3 2 1 1 1GL H2E H 1 4.42 0.022 . 1 . . . . . . . . 4746 2 6 . 3 2 1 1 1GL C3 C 13 71.04 0.138 . 1 . . . . . . . . 4746 2 7 . 3 2 1 1 1GL H3 H 1 7.11 0.025 . 1 . . . . . . . . 4746 2 8 . 3 2 1 1 1GL C4 C 13 86.04 0.090 . 1 . . . . . . . . 4746 2 9 . 3 2 1 1 1GL H4 H 1 5.43 0.019 . 1 . . . . . . . . 4746 2 10 . 3 2 1 1 1GL CME C 13 65.69 0.080 . 1 . . . . . . . . 4746 2 11 . 3 2 1 1 1GL HM4 H 1 4.76 0.013 . 1 . . . . . . . . 4746 2 12 . 3 2 1 1 1GL C5 C 13 72.84 0.144 . 1 . . . . . . . . 4746 2 13 . 3 2 1 1 1GL H5 H 1 7.31 0.028 . 1 . . . . . . . . 4746 2 14 . 3 2 1 1 1GL C6 C 13 21.50 0.107 . 1 . . . . . . . . 4746 2 15 . 3 2 1 1 1GL HM6 H 1 3.21 0.022 . 1 . . . . . . . . 4746 2 16 . 3 2 2 2 2GL C1 C 13 112.40 0.181 . 1 . . . . . . . . 4746 2 17 . 3 2 2 2 2GL H1 H 1 18.13 0.041 . 1 . . . . . . . . 4746 2 18 . 3 2 2 2 2GL C2 C 13 44.61 0.134 . 1 . . . . . . . . 4746 2 19 . 3 2 2 2 2GL H2A H 1 10.49 0.030 . 1 . . . . . . . . 4746 2 20 . 3 2 2 2 2GL H2E H 1 10.64 0.042 . 1 . . . . . . . . 4746 2 21 . 3 2 2 2 2GL C3 C 13 76.68 0.185 . 1 . . . . . . . . 4746 2 22 . 3 2 2 2 2GL H3 H 1 9.77 0.033 . 1 . . . . . . . . 4746 2 23 . 3 2 2 2 2GL C4 C 13 76.79 0.073 . 1 . . . . . . . . 4746 2 24 . 3 2 2 2 2GL H4 H 1 9.90 0.018 . 1 . . . . . . . . 4746 2 25 . 3 2 2 2 2GL CME C 13 27.54 0.082 . 1 . . . . . . . . 4746 2 26 . 3 2 2 2 2GL HM4 H 1 6.46 0.017 . 1 . . . . . . . . 4746 2 27 . 3 2 2 2 2GL C5 C 13 80.49 0.129 . 1 . . . . . . . . 4746 2 28 . 3 2 2 2 2GL H5 H 1 11.20 0.031 . 1 . . . . . . . . 4746 2 29 . 3 2 2 2 2GL C6 C 13 25.97 0.106 . 1 . . . . . . . . 4746 2 30 . 3 2 2 2 2GL HM6 H 1 7.48 0.024 . 1 . . . . . . . . 4746 2 31 . 3 2 3 3 DXB H2 H 1 -59.28 0.375 . 1 . . . . . . . . 4746 2 32 . 3 2 3 3 DXB H3 H 1 -19.06 0.135 . 1 . . . . . . . . 4746 2 33 . 3 2 3 3 DXB H4A H 1 -8.82 0.111 . 1 . . . . . . . . 4746 2 34 . 3 2 3 3 DXB H4E H 1 -1.41 0.066 . 1 . . . . . . . . 4746 2 35 . 3 2 3 3 DXB H5 H 1 32.16 0.057 . 1 . . . . . . . . 4746 2 36 . 3 2 3 3 DXB CC7 C 13 36.67 0.331 . 1 . . . . . . . . 4746 2 37 . 3 2 3 3 DXB HM7 H 1 26.93 0.084 . 1 . . . . . . . . 4746 2 38 . 3 2 3 3 DXB H10 H 1 15.25 0.074 . 1 . . . . . . . . 4746 2 39 . 3 2 3 3 DXB C1S C 13 118.15 0.227 . 1 . . . . . . . . 4746 2 40 . 3 2 3 3 DXB HS1 H 1 -11.45 0.056 . 1 . . . . . . . . 4746 2 41 . 3 2 3 3 DXB CME C 13 51.55 0.111 . 1 . . . . . . . . 4746 2 42 . 3 2 3 3 DXB HM1 H 1 -5.60 0.028 . 1 . . . . . . . . 4746 2 43 . 3 2 3 3 DXB C3S C 13 74.50 0.098 . 1 . . . . . . . . 4746 2 44 . 3 2 3 3 DXB HS3 H 1 -3.21 0.024 . 1 . . . . . . . . 4746 2 45 . 3 2 3 3 DXB C4S C 13 65.69 0.139 . 1 . . . . . . . . 4746 2 46 . 3 2 3 3 DXB HS4 H 1 -1.69 0.033 . 1 . . . . . . . . 4746 2 47 . 3 2 3 3 DXB C5S C 13 16.72 0.107 . 1 . . . . . . . . 4746 2 48 . 3 2 3 3 DXB HM5 H 1 -3.16 0.021 . 1 . . . . . . . . 4746 2 49 . 3 2 4 4 1AR C1 C 13 102.98 0.125 . 1 . . . . . . . . 4746 2 50 . 3 2 4 4 1AR H1 H 1 14.84 0.027 . 1 . . . . . . . . 4746 2 51 . 3 2 4 4 1AR C2 C 13 51.90 0.097 . 1 . . . . . . . . 4746 2 52 . 3 2 4 4 1AR H2A H 1 6.98 0.031 . 1 . . . . . . . . 4746 2 53 . 3 2 4 4 1AR H2E H 1 6.90 0.024 . 1 . . . . . . . . 4746 2 54 . 3 2 4 4 1AR CC3 C 13 28.47 0.086 . 1 . . . . . . . . 4746 2 55 . 3 2 4 4 1AR HM3 H 1 6.03 0.020 . 1 . . . . . . . . 4746 2 56 . 3 2 4 4 1AR C4 C 13 87.58 0.124 . 1 . . . . . . . . 4746 2 57 . 3 2 4 4 1AR H4 H 1 9.29 0.025 . 1 . . . . . . . . 4746 2 58 . 3 2 4 4 1AR CME C 13 25.89 0.102 . 1 . . . . . . . . 4746 2 59 . 3 2 4 4 1AR HM4 H 1 4.78 0.009 . 1 . . . . . . . . 4746 2 60 . 3 2 4 4 1AR C5 C 13 76.14 0.172 . 1 . . . . . . . . 4746 2 61 . 3 2 4 4 1AR H5 H 1 12.05 0.032 . 1 . . . . . . . . 4746 2 62 . 3 2 4 4 1AR C6 C 13 27.73 0.150 . 1 . . . . . . . . 4746 2 63 . 3 2 4 4 1AR HM6 H 1 8.31 0.025 . 1 . . . . . . . . 4746 2 64 . 3 2 5 5 DDA H1 H 1 45.07 0.160 . 1 . . . . . . . . 4746 2 65 . 3 2 5 5 DDA C2 C 13 56.80 0.195 . 1 . . . . . . . . 4746 2 66 . 3 2 5 5 DDA H2A H 1 13.46 0.051 . 1 . . . . . . . . 4746 2 67 . 3 2 5 5 DDA H2E H 1 23.17 0.516 . 1 . . . . . . . . 4746 2 68 . 3 2 5 5 DDA C3 C 13 89.42 0.100 . 1 . . . . . . . . 4746 2 69 . 3 2 5 5 DDA H3 H 1 21.82 0.055 . 1 . . . . . . . . 4746 2 70 . 3 2 5 5 DDA C4 C 13 90.11 0.137 . 1 . . . . . . . . 4746 2 71 . 3 2 5 5 DDA H4 H 1 12.13 0.036 . 1 . . . . . . . . 4746 2 72 . 3 2 5 5 DDA HO4 H 1 14.63 0.045 . 1 . . . . . . . . 4746 2 73 . 3 2 5 5 DDA C5 C 13 88.35 0.100 . 1 . . . . . . . . 4746 2 74 . 3 2 5 5 DDA H5 H 1 22.68 0.058 . 1 . . . . . . . . 4746 2 75 . 3 2 5 5 DDA C6 C 13 29.64 0.114 . 1 . . . . . . . . 4746 2 76 . 3 2 5 5 DDA HM6 H 1 9.64 0.024 . 1 . . . . . . . . 4746 2 77 . 3 2 6 6 DDA C4 C 13 84.40 0.150 . 1 . . . . . . . . 4746 2 78 . 3 2 6 6 DDA H4 H 1 5.96 0.048 . 1 . . . . . . . . 4746 2 79 . 3 2 6 6 DDA C6 C 13 14.66 0.189 . 1 . . . . . . . . 4746 2 80 . 3 2 6 6 DDA HM6 H 1 -3.84 0.034 . 1 . . . . . . . . 4746 2 stop_ save_