data_18950 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18950 _Entry.Title ; THE SOLUTION STRUCTURE OF 3',5'-LINKED 2'-O-(2-METHOXYETHYL)-RNA DUPLEX ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-15 _Entry.Accession_date 2013-01-15 _Entry.Last_release_date 2013-11-26 _Entry.Original_release_date 2013-11-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Miha Plevnik . . . 18950 2 Mirko Cevec . . . 18950 3 Janez Plavec . . . 18950 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18950 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '2'-O-(2-METHOXYETHYL) RIBOSE' . 18950 (3',5')-RNA . 18950 DUPLEX . 18950 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18950 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 173 18950 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 1 . . 2013-11-26 2013-01-15 original author . 18950 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M39 'BMRB Entry Tracking System' 18950 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18950 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24012551 _Citation.Full_citation . _Citation.Title 'NMR structure of 2'-O-(2-methoxyethyl) modified and C5-methylated RNA dodecamer duplex.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochimie _Citation.Journal_name_full . _Citation.Journal_volume 95 _Citation.Journal_issue 12 _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 2385 _Citation.Page_last 2391 _Citation.Year 2013 _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 Miha Plevnik . . . 18950 1 2 Mirko Cevec . . . 18950 1 3 Janez Plavec . . . 18950 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18950 _Assembly.ID 1 _Assembly.Name '3',5'-LINKED 2'-O-(2-METHOXYETHYL)-RNA DUPLEX' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'RNA (5'-R(P*(G48)P*(A44)P*(A44)P*(T39)P*(T39))-3')_1' 1 $5'-R(*(C5L)P*(G48)P*(C5L)P*(G48)P*(A44)P*(A44)P*(T39)P*(T39)P*(C5L)P*(G48)P*(C5L))-D(P*(DG))-3' A . yes native no no . . . 18950 1 2 'RNA (5'-R(P*(G48)P*(A44)P*(A44)P*(T39)P*(T39))-3')_2' 1 $5'-R(*(C5L)P*(G48)P*(C5L)P*(G48)P*(A44)P*(A44)P*(T39)P*(T39)P*(C5L)P*(G48)P*(C5L))-D(P*(DG))-3' B . yes native no no . . . 18950 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5'-R(*(C5L)P*(G48)P*(C5L)P*(G48)P*(A44)P*(A44)P*(T39)P*(T39)P*(C5L)P*(G48)P*(C5L))-D(P*(DG))-3' _Entity.Sf_category entity _Entity.Sf_framecode 5'-R(*(C5L)P*(G48)P*(C5L)P*(G48)P*(A44)P*(A44)P*(T39)P*(T39)P*(C5L)P*(G48)P*(C5L))-D(P*(DG))-3' _Entity.Entry_ID 18950 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-R(*(C5L)P*(G48)P*(C5L)P*(G48)P*(A44)P*(A44)P*(T39)P*(T39)P*(C5L)P*(G48)P*(C5L))-D(P*(DG))-3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XXXXXXXXXXXG _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1889.457 _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 . C5L . 18950 1 2 . G48 . 18950 1 3 . C5L . 18950 1 4 . G48 . 18950 1 5 . A44 . 18950 1 6 . A44 . 18950 1 7 . T39 . 18950 1 8 . T39 . 18950 1 9 . C5L . 18950 1 10 . G48 . 18950 1 11 . C5L . 18950 1 12 . DG . 18950 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 . C5L 1 1 18950 1 . G48 2 2 18950 1 . C5L 3 3 18950 1 . G48 4 4 18950 1 . A44 5 5 18950 1 . A44 6 6 18950 1 . T39 7 7 18950 1 . T39 8 8 18950 1 . C5L 9 9 18950 1 . G48 10 10 18950 1 . C5L 11 11 18950 1 . DG 12 12 18950 1 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 18950 _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 $5'-R(*(C5L)P*(G48)P*(C5L)P*(G48)P*(A44)P*(A44)P*(T39)P*(T39)P*(C5L)P*(G48)P*(C5L))-D(P*(DG))-3' . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18950 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 18950 _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 $5'-R(*(C5L)P*(G48)P*(C5L)P*(G48)P*(A44)P*(A44)P*(T39)P*(T39)P*(C5L)P*(G48)P*(C5L))-D(P*(DG))-3' . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'SOLID PHASE SYNTHESIS, PHOSPHORAMIDITE' . . 18950 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_C5L _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_C5L _Chem_comp.Entry_ID 18950 _Chem_comp.ID C5L _Chem_comp.Provenance PDB _Chem_comp.Name '2'-O-(2-methoxyethyl)-5-methylcytidine 5'-(dihydrogen phosphate)' _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code C5L _Chem_comp.PDB_code C5L _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-01-23 _Chem_comp.Modified_date 2013-01-23 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code C5L _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 26 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C13H22N3O9P/c1-7-5-16(13(18)15-11(7)14)12-10(23-4-3-22-2)9(17)8(25-12)6-24-26(19,20)21/h5,8-10,12,17H,3-4,6H2,1-2H3,(H2,14,15,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1 _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 C _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 'C13 H22 N3 O9 P' _Chem_comp.Formula_weight 395.302 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2M3F _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)OCCOC SMILES 'OpenEye OEToolkits' 1.7.6 18950 C5L CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCOC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18950 C5L COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=NC2=O)N SMILES_CANONICAL CACTVS 3.370 18950 C5L COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=NC2=O)N SMILES CACTVS 3.370 18950 C5L InChI=1S/C13H22N3O9P/c1-7-5-16(13(18)15-11(7)14)12-10(23-4-3-22-2)9(17)8(25-12)6-24-26(19,20)21/h5,8-10,12,17H,3-4,6H2,1-2H3,(H2,14,15,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1 InChI InChI 1.03 18950 C5L O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(=C1)C)C(OCCOC)C2O SMILES ACDLabs 12.01 18950 C5L RRWZBUGVTSQGAI-DNRKLUKYSA-N InChIKey InChI 1.03 18950 C5L 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'-O-(2-methoxyethyl)-5-methylcytidine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 12.01 18950 C5L '[(2R,3R,4R,5R)-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-4-(2-methoxyethoxy)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18950 C5L 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 P P P P . P . . N 0 . . . 1 no no . . . . 12.091 . 4.299 . 23.932 . 5.146 -0.175 0.045 1 . 18950 C5L N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 8.794 . 1.249 . 20.898 . -1.357 -1.110 -0.392 2 . 18950 C5L C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 8.192 . 0.666 . 19.778 . -1.005 -1.778 0.722 3 . 18950 C5L O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 7.455 . -0.313 . 19.863 . -0.067 -1.376 1.391 4 . 18950 C5L N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 8.402 . 1.164 . 18.545 . -1.664 -2.869 1.106 5 . 18950 C5L C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 9.228 . 2.177 . 18.419 . -2.688 -3.327 0.398 6 . 18950 C5L N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . 9.326 . 2.580 . 17.189 . -3.361 -4.455 0.805 7 . 18950 C5L C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 9.944 . 2.778 . 19.515 . -3.081 -2.651 -0.775 8 . 18950 C5L C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 9.684 . 2.283 . 20.746 . -2.405 -1.539 -1.150 9 . 18950 C5L C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 10.883 . 3.964 . 19.355 . -4.241 -3.154 -1.596 10 . 18950 C5L C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 8.424 . 0.712 . 22.230 . -0.613 0.088 -0.790 11 . 18950 C5L C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 9.249 . -0.491 . 22.663 . -0.794 1.216 0.258 12 . 18950 C5L O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 8.441 . -1.365 . 23.460 . -1.972 1.978 -0.013 13 . 18950 C5L C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 10.353 . 0.163 . 23.495 . 0.478 2.069 0.039 14 . 18950 C5L O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 10.979 . -0.745 . 24.392 . 0.191 3.190 -0.799 15 . 18950 C5L C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 9.543 . 1.261 . 24.191 . 1.461 1.110 -0.660 16 . 18950 C5L O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 8.557 . 1.695 . 23.253 . 0.808 -0.166 -0.768 17 . 18950 C5L C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 10.395 . 2.423 . 24.723 . 2.737 0.973 0.174 18 . 18950 C5L O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 11.166 . 3.013 . 23.687 . 3.687 0.176 -0.536 19 . 18950 C5L CA' CA' CA' CA' . C . . N 0 . . . 1 no no . . . . 7.693 . -2.299 . 22.694 . -2.586 2.533 1.153 20 . 18950 C5L CB' CB' CB' CB' . C . . N 0 . . . 1 no no . . . . 6.969 . -3.270 . 23.633 . -3.831 3.324 0.746 21 . 18950 C5L OC' OC' OC' OC' . O . . N 0 . . . 1 no no . . . . 6.192 . -4.248 . 22.943 . -4.803 2.433 0.196 22 . 18950 C5L CD' CD' CD' CD' . C . . N 0 . . . 1 no no . . . . 6.949 . -5.162 . 22.156 . -6.011 3.074 -0.219 23 . 18950 C5L OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 12.833 . 4.114 . 25.205 . 6.010 1.177 0.179 24 . 18950 C5L OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 12.859 . 4.551 . 22.691 . 5.008 -0.805 1.377 25 . 18950 C5L OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 11.074 . 5.515 . 24.132 . 5.892 -1.192 -0.955 26 . 18950 C5L H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 10.177 . 2.702 . 21.611 . -2.688 -1.004 -2.044 27 . 18950 C5L H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 9.731 . 3.186 . 25.155 . 3.157 1.961 0.359 28 . 18950 C5L H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 7.373 . 0.391 . 22.185 . -0.930 0.426 -1.776 29 . 18950 C5L H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 9.676 . -1.005 . 21.789 . -0.821 0.808 1.268 30 . 18950 C5L H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 11.092 . 0.625 . 22.823 . 0.884 2.401 0.995 31 . 18950 C5L H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 9.036 . 0.802 . 25.053 . 1.706 1.489 -1.652 32 . 18950 C5L HN4 HN4 HN4 HN4 . H . . N 0 . . . 1 no no . . . . 8.802 . 2.123 . 16.470 . -3.088 -4.918 1.612 33 . 18950 C5L HN4A HN4A HN4A HN4A . H . . N 0 . . . 0 no no . . . . 9.925 . 3.347 . 16.960 . -4.109 -4.788 0.284 34 . 18950 C5L H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 no no . . . . 11.072 . 2.043 . 25.502 . 2.500 0.495 1.124 35 . 18950 C5L H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 10.326 . 4.820 . 18.947 . -4.653 -4.049 -1.132 36 . 18950 C5L H7A H7A H7A H7A . H . . N 0 . . . 1 no no . . . . 11.304 . 4.234 . 20.335 . -5.010 -2.384 -1.648 37 . 18950 C5L H7B H7B H7B H7B . H . . N 0 . . . 1 no no . . . . 11.698 . 3.696 . 18.667 . -3.897 -3.392 -2.603 38 . 18950 C5L HA' HA' HA' HA' . H . . N 0 . . . 1 no no . . . . 6.954 . -1.762 . 22.082 . -2.872 1.730 1.831 39 . 18950 C5L HA'A HA'A HA'A HA'A . H . . N 0 . . . 0 no no . . . . 8.373 . -2.862 . 22.038 . -1.881 3.197 1.653 40 . 18950 C5L HB' HB' HB' HB' . H . . N 0 . . . 1 no no . . . . 6.301 . -2.691 . 24.287 . -4.248 3.821 1.622 41 . 18950 C5L HB'A HB'A HB'A HB'A . H . . N 0 . . . 0 no no . . . . 7.721 . -3.790 . 24.245 . -3.559 4.071 -0.000 42 . 18950 C5L HD' HD' HD' HD' . H . . N 0 . . . 1 no no . . . . 6.269 . -5.874 . 21.665 . -6.696 2.330 -0.624 43 . 18950 C5L HD'A HD'A HD'A HD'A . H . . N 0 . . . 0 no no . . . . 7.514 . -4.608 . 21.392 . -6.473 3.566 0.637 44 . 18950 C5L HD'B HD'B HD'B HD'B . H . . N 0 . . . 0 no no . . . . 7.649 . -5.711 . 22.803 . -5.784 3.816 -0.985 45 . 18950 C5L HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . 11.654 . -0.291 . 24.883 . 0.954 3.760 -0.970 46 . 18950 C5L HOP1 HOP1 HOP1 HOP1 . H . . N 0 . . . 0 no no . . . . 13.766 . 4.187 . 25.042 . 6.141 1.644 -0.658 47 . 18950 C5L HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . 11.177 . 6.135 . 23.420 . 6.779 -1.447 -0.666 48 . 18950 C5L 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 OP2 P no N 1 . 18950 C5L 2 . SING O5' P no N 2 . 18950 C5L 3 . SING P OP3 no N 3 . 18950 C5L 4 . SING P OP1 no N 4 . 18950 C5L 5 . SING C2 N1 no N 5 . 18950 C5L 6 . SING C6 N1 no N 6 . 18950 C5L 7 . SING N1 C1' no N 7 . 18950 C5L 8 . SING N3 C2 no N 8 . 18950 C5L 9 . DOUB C2 O2 no N 9 . 18950 C5L 10 . DOUB C4 N3 no N 10 . 18950 C5L 11 . SING N4 C4 no N 11 . 18950 C5L 12 . SING C4 C5 no N 12 . 18950 C5L 13 . SING HN4 N4 no N 13 . 18950 C5L 14 . SING HN4A N4 no N 14 . 18950 C5L 15 . SING C7 C5 no N 15 . 18950 C5L 16 . DOUB C5 C6 no N 16 . 18950 C5L 17 . SING C6 H6 no N 17 . 18950 C5L 18 . SING H7A C7 no N 18 . 18950 C5L 19 . SING H7B C7 no N 19 . 18950 C5L 20 . SING C7 H7 no N 20 . 18950 C5L 21 . SING H1' C1' no N 21 . 18950 C5L 22 . SING C1' C2' no N 22 . 18950 C5L 23 . SING C1' O4' no N 23 . 18950 C5L 24 . SING H2' C2' no N 24 . 18950 C5L 25 . SING C2' O2' no N 25 . 18950 C5L 26 . SING C2' C3' no N 26 . 18950 C5L 27 . SING CA' O2' no N 27 . 18950 C5L 28 . SING H3' C3' no N 28 . 18950 C5L 29 . SING C3' C4' no N 29 . 18950 C5L 30 . SING C3' O3' no N 30 . 18950 C5L 31 . SING O3' HO3' no N 31 . 18950 C5L 32 . SING O4' C4' no N 32 . 18950 C5L 33 . SING C4' C5' no N 33 . 18950 C5L 34 . SING C4' H4' no N 34 . 18950 C5L 35 . SING O5' C5' no N 35 . 18950 C5L 36 . SING C5' H5' no N 36 . 18950 C5L 37 . SING C5' H5'A no N 37 . 18950 C5L 38 . SING HA' CA' no N 38 . 18950 C5L 39 . SING HA'A CA' no N 39 . 18950 C5L 40 . SING CA' CB' no N 40 . 18950 C5L 41 . SING OC' CB' no N 41 . 18950 C5L 42 . SING CB' HB'A no N 42 . 18950 C5L 43 . SING CB' HB' no N 43 . 18950 C5L 44 . SING CD' OC' no N 44 . 18950 C5L 45 . SING HD' CD' no N 45 . 18950 C5L 46 . SING HD'A CD' no N 46 . 18950 C5L 47 . SING CD' HD'B no N 47 . 18950 C5L 48 . SING OP1 HOP1 no N 48 . 18950 C5L 49 . SING OP3 HOP3 no N 49 . 18950 C5L stop_ save_ save_chem_comp_G48 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_G48 _Chem_comp.Entry_ID 18950 _Chem_comp.ID G48 _Chem_comp.Provenance PDB _Chem_comp.Name 2'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code G48 _Chem_comp.PDB_code G48 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-01-10 _Chem_comp.Modified_date 2013-01-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code G48 _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 28 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C13H20N5O9P/c1-24-2-3-25-9-8(19)6(4-26-28(21,22)23)27-12(9)18-5-15-7-10(18)16-13(14)17-11(7)20/h5-6,8-9,12,19H,2-4H2,1H3,(H2,21,22,23)(H3,14,16,17,20)/t6-,8-,9-,12-/m1/s1 _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 G _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 'C13 H20 N5 O9 P' _Chem_comp.Formula_weight 421.300 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 468D _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 COCCOC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 18950 G48 COCCO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18950 G48 COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N SMILES_CANONICAL CACTVS 3.370 18950 G48 COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N SMILES CACTVS 3.370 18950 G48 InChI=1S/C13H20N5O9P/c1-24-2-3-25-9-8(19)6(4-26-28(21,22)23)27-12(9)18-5-15-7-10(18)16-13(14)17-11(7)20/h5-6,8-9,12,19H,2-4H2,1H3,(H2,21,22,23)(H3,14,16,17,20)/t6-,8-,9-,12-/m1/s1 InChI InChI 1.03 18950 G48 O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(OCCOC)C3O SMILES ACDLabs 12.01 18950 G48 XPQHQKCWTLHVLZ-WOUKDFQISA-N InChIKey InChI 1.03 18950 G48 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'-O-(2-methoxyethyl)guanosine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 12.01 18950 G48 '[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-(2-methoxyethoxy)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18950 G48 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 P P P P . P . . N 0 . . . 1 no no . . . . 30.232 . -3.179 . 3.255 . 5.718 -0.480 -0.016 1 . 18950 G48 OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 31.292 . -3.542 . 2.316 . 6.517 0.749 0.186 2 . 18950 G48 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 29.690 . -4.217 . 4.153 . 5.592 -1.273 1.380 3 . 18950 G48 O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 30.642 . -1.928 . 4.139 . 4.249 -0.085 -0.544 4 . 18950 G48 C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 31.094 . -0.742 . 3.523 . 3.393 0.826 0.148 5 . 18950 G48 C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 31.316 . 0.326 . 4.550 . 2.080 0.976 -0.623 6 . 18950 G48 O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 30.046 . 0.820 . 5.035 . 1.355 -0.265 -0.600 7 . 18950 G48 C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 32.036 . -0.092 . 5.816 . 1.192 2.037 0.056 8 . 18950 G48 O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 33.428 . -0.205 . 5.646 . 0.916 3.110 -0.847 9 . 18950 G48 C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 31.634 . 1.010 . 6.776 . -0.109 1.275 0.407 10 . 18950 G48 O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 32.374 . 2.190 . 6.507 . -1.259 2.082 0.146 11 . 18950 G48 C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 30.167 . 1.189 . 6.400 . -0.049 0.067 -0.562 12 . 18950 G48 N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 29.375 . 0.258 . 7.193 . -0.831 -1.055 -0.037 13 . 18950 G48 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 28.935 . -1.003 . 6.836 . -0.369 -2.052 0.773 14 . 18950 G48 N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 28.268 . -1.593 . 7.788 . -1.334 -2.881 1.046 15 . 18950 G48 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 28.266 . -0.662 . 8.829 . -2.468 -2.468 0.430 16 . 18950 G48 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 27.702 . -0.720 . 10.157 . -3.792 -2.961 0.371 17 . 18950 G48 O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 27.039 . -1.615 . 10.685 . -4.107 -3.979 0.965 18 . 18950 G48 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 27.991 . 0.428 . 10.885 . -4.700 -2.277 -0.360 19 . 18950 G48 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 28.722 . 1.497 . 10.418 . -4.337 -1.141 -1.020 20 . 18950 G48 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 28.966 . 2.486 . 11.284 . -5.280 -0.467 -1.755 21 . 18950 G48 N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 29.201 . 1.582 . 9.196 . -3.111 -0.672 -0.972 22 . 18950 G48 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 28.950 . 0.476 . 8.466 . -2.160 -1.292 -0.264 23 . 18950 G48 CA' CA' CA' CA' . C . . N 0 . . . 1 no no . . . . 32.117 . 3.305 . 7.355 . -1.693 2.855 1.267 24 . 18950 G48 CB' CB' CB' CB' . C . . N 0 . . . 1 no no . . . . 33.100 . 4.411 . 7.077 . -2.923 3.676 0.875 25 . 18950 G48 OC' OC' OC' OC' . O . . N 0 . . . 1 no no . . . . 34.470 . 3.978 . 7.313 . -4.009 2.795 0.580 26 . 18950 G48 CD' CD' CD' CD' . C . . N 0 . . . 1 no no . . . . 35.403 . 4.953 . 6.786 . -5.214 3.464 0.201 27 . 18950 G48 OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 29.110 . -2.525 . 2.315 . 6.444 -1.420 -1.103 28 . 18950 G48 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . 30.134 . -5.041 . 3.989 . 5.079 -2.091 1.322 29 . 18950 G48 H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 32.040 . -0.943 . 2.999 . 3.186 0.443 1.147 30 . 18950 G48 H5'' H5'' H5'' H5'' . H . . N 0 . . . 1 no no . . . . 30.340 . -0.399 . 2.800 . 3.882 1.797 0.225 31 . 18950 G48 H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 31.876 . 1.151 . 4.086 . 2.286 1.266 -1.653 32 . 18950 G48 H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 31.613 . -1.044 . 6.169 . 1.670 2.412 0.961 33 . 18950 G48 HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 33.827 . -0.468 . 6.467 . 1.703 3.585 -1.145 34 . 18950 G48 H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 31.733 . 0.679 . 7.820 . -0.097 0.942 1.444 35 . 18950 G48 H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 29.853 . 2.229 . 6.573 . -0.403 0.352 -1.553 36 . 18950 G48 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 29.124 . -1.451 . 5.872 . 0.646 -2.139 1.133 37 . 18950 G48 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 27.641 . 0.482 . 11.820 . -5.614 -2.596 -0.415 38 . 18950 G48 H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 29.507 . 3.278 . 11.000 . -6.190 -0.801 -1.799 39 . 18950 G48 H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 28.608 . 2.434 . 12.216 . -5.037 0.343 -2.230 40 . 18950 G48 HCA2 HCA2 HCA2 HCA2 . H . . N 0 . . . 0 no no . . . . 31.096 . 3.672 . 7.172 . -1.948 2.189 2.091 41 . 18950 G48 HCA1 HCA1 HCA1 HCA1 . H . . N 0 . . . 0 no no . . . . 32.211 . 2.991 . 8.405 . -0.892 3.527 1.577 42 . 18950 G48 HCB1 HCB1 HCB1 HCB1 . H . . N 0 . . . 0 no no . . . . 32.876 . 5.263 . 7.736 . -3.201 4.331 1.701 43 . 18950 G48 HCB2 HCB2 HCB2 HCB2 . H . . N 0 . . . 0 no no . . . . 32.999 . 4.723 . 6.027 . -2.694 4.277 -0.005 44 . 18950 G48 HCD1 HCD1 HCD1 HCD1 . H . . N 0 . . . 0 no no . . . . 36.433 . 4.613 . 6.971 . -5.539 4.115 1.012 45 . 18950 G48 HCD2 HCD2 HCD2 HCD2 . H . . N 0 . . . 0 no no . . . . 35.243 . 5.065 . 5.704 . -5.032 4.061 -0.693 46 . 18950 G48 HCD3 HCD3 HCD3 HCD3 . H . . N 0 . . . 0 no no . . . . 35.241 . 5.921 . 7.283 . -5.989 2.727 -0.007 47 . 18950 G48 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 29.406 . -2.537 . 1.412 . 7.336 -1.697 -0.850 48 . 18950 G48 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 OP1 P no N 1 . 18950 G48 2 . SING P O5' no N 2 . 18950 G48 3 . SING P OP3 no N 3 . 18950 G48 4 . SING C5' O5' no N 4 . 18950 G48 5 . SING C5' C4' no N 5 . 18950 G48 6 . SING C4' O4' no N 6 . 18950 G48 7 . SING C4' C3' no N 7 . 18950 G48 8 . SING O4' C1' no N 8 . 18950 G48 9 . SING O3' C3' no N 9 . 18950 G48 10 . SING C3' C2' no N 10 . 18950 G48 11 . SING C1' C2' no N 11 . 18950 G48 12 . SING C1' N9 no N 12 . 18950 G48 13 . SING O2' C2' no N 13 . 18950 G48 14 . SING O2' CA' no N 14 . 18950 G48 15 . SING CD' OC' no N 15 . 18950 G48 16 . SING C8 N9 yes N 16 . 18950 G48 17 . DOUB C8 N7 yes N 17 . 18950 G48 18 . SING CB' OC' no N 18 . 18950 G48 19 . SING CB' CA' no N 19 . 18950 G48 20 . SING N9 C4 yes N 20 . 18950 G48 21 . SING N7 C5 yes N 21 . 18950 G48 22 . DOUB C4 C5 yes N 22 . 18950 G48 23 . SING C4 N3 no N 23 . 18950 G48 24 . SING C5 C6 no N 24 . 18950 G48 25 . DOUB N3 C2 no N 25 . 18950 G48 26 . DOUB C6 O6 no N 26 . 18950 G48 27 . SING C6 N1 no N 27 . 18950 G48 28 . SING C2 N1 no N 28 . 18950 G48 29 . SING C2 N2 no N 29 . 18950 G48 30 . SING P OP2 no N 30 . 18950 G48 31 . SING OP3 HOP3 no N 31 . 18950 G48 32 . SING C5' H5' no N 32 . 18950 G48 33 . SING C5' H5'' no N 33 . 18950 G48 34 . SING C4' H4' no N 34 . 18950 G48 35 . SING C3' H3' no N 35 . 18950 G48 36 . SING O3' HO3' no N 36 . 18950 G48 37 . SING C2' H2' no N 37 . 18950 G48 38 . SING C1' H1' no N 38 . 18950 G48 39 . SING C8 H8 no N 39 . 18950 G48 40 . SING N1 H1 no N 40 . 18950 G48 41 . SING N2 H21 no N 41 . 18950 G48 42 . SING N2 H22 no N 42 . 18950 G48 43 . SING CA' HCA2 no N 43 . 18950 G48 44 . SING CA' HCA1 no N 44 . 18950 G48 45 . SING CB' HCB1 no N 45 . 18950 G48 46 . SING CB' HCB2 no N 46 . 18950 G48 47 . SING CD' HCD1 no N 47 . 18950 G48 48 . SING CD' HCD2 no N 48 . 18950 G48 49 . SING CD' HCD3 no N 49 . 18950 G48 50 . SING OP2 HOP2 no N 50 . 18950 G48 stop_ save_ save_chem_comp_A44 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A44 _Chem_comp.Entry_ID 18950 _Chem_comp.ID A44 _Chem_comp.Provenance PDB _Chem_comp.Name '2'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE' _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code A44 _Chem_comp.PDB_code A44 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-01-10 _Chem_comp.Modified_date 2013-01-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code A44 _Chem_comp.Number_atoms_all 47 _Chem_comp.Number_atoms_nh 27 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C13H20N5O8P/c1-23-2-3-24-10-9(19)7(4-25-27(20,21)22)26-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19H,2-4H2,1H3,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,13-/m1/s1 _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 A _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 'C13 H20 N5 O8 P' _Chem_comp.Formula_weight 405.300 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 468D _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 COCCOC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 18950 A44 COCCO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18950 A44 COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc23 SMILES_CANONICAL CACTVS 3.370 18950 A44 COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3c(N)ncnc23 SMILES CACTVS 3.370 18950 A44 InChI=1S/C13H20N5O8P/c1-23-2-3-24-10-9(19)7(4-25-27(20,21)22)26-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19H,2-4H2,1H3,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,13-/m1/s1 InChI InChI 1.03 18950 A44 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OCCOC)C3O SMILES ACDLabs 12.01 18950 A44 SZPMFMOOEUYAMU-QYVSTXNMSA-N InChIKey InChI 1.03 18950 A44 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'-O-(2-methoxyethyl)adenosine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 12.01 18950 A44 '[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18950 A44 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 P P P P . P . . N 0 . . . 1 no no . . . . 14.960 . -6.190 . 18.464 . -5.519 0.494 0.099 1 . 18950 A44 OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 15.668 . -7.398 . 18.925 . -6.462 -0.810 0.157 2 . 18950 A44 OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 15.713 . -4.957 . 18.145 . -5.372 1.057 1.460 3 . 18950 A44 O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 14.114 . -6.619 . 17.195 . -4.071 0.085 -0.472 4 . 18950 A44 C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 13.260 . -7.759 . 17.246 . -3.182 -0.795 0.219 5 . 18950 A44 C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 12.533 . -7.925 . 15.932 . -1.900 -0.970 -0.598 6 . 18950 A44 O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 11.688 . -6.768 . 15.680 . -1.179 0.273 -0.647 7 . 18950 A44 C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 13.402 . -7.974 . 14.688 . -0.984 -2.008 0.079 8 . 18950 A44 O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 14.058 . -9.217 . 14.476 . -0.745 -3.110 -0.798 9 . 18950 A44 C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 12.404 . -7.624 . 13.590 . 0.328 -1.234 0.354 10 . 18950 A44 O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 11.558 . -8.710 . 13.235 . 1.469 -2.048 0.073 11 . 18950 A44 C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 11.582 . -6.547 . 14.281 . 0.227 -0.055 -0.654 12 . 18950 A44 N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 12.118 . -5.224 . 13.977 . 1.026 1.084 -0.196 13 . 18950 A44 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 12.784 . -4.374 . 14.810 . 0.574 2.151 0.522 14 . 18950 A44 N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 13.111 . -3.234 . 14.251 . 1.552 2.976 0.757 15 . 18950 A44 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 12.637 . -3.350 . 12.958 . 2.692 2.493 0.206 16 . 18950 A44 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 12.672 . -2.484 . 11.867 . 4.023 2.937 0.139 17 . 18950 A44 N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 13.208 . -1.262 . 11.896 . 4.401 4.130 0.730 18 . 18950 A44 N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 12.125 . -2.918 . 10.719 . 4.910 2.185 -0.504 19 . 18950 A44 C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 11.586 . -4.134 . 10.678 . 4.558 1.046 -1.070 20 . 18950 A44 N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 11.486 . -5.034 . 11.630 . 3.324 0.590 -1.033 21 . 18950 A44 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 12.037 . -4.576 . 12.767 . 2.369 1.270 -0.407 22 . 18950 A44 CA' CA' CA' CA' . C . . N 0 . . . 1 no no . . . . 10.676 . -8.381 . 12.141 . 2.029 -2.680 1.226 23 . 18950 A44 CD' CD' CD' CD' . C . . N 0 . . . 1 no no . . . . 9.067 . -11.740 . 11.980 . 5.447 -3.350 -0.105 24 . 18950 A44 OC' OC' OC' OC' . O . . N 0 . . . 1 no no . . . . 9.229 . -10.349 . 12.365 . 4.267 -2.662 0.313 25 . 18950 A44 CB' CB' CB' CB' . C . . N 0 . . . 1 no no . . . . 10.135 . -9.627 . 11.491 . 3.238 -3.520 0.810 26 . 18950 A44 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 13.883 . -5.763 . 19.554 . -6.186 1.596 -0.868 27 . 18950 A44 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 16.601 . -7.223 . 18.965 . -6.602 -1.232 -0.702 28 . 18950 A44 H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 12.525 . -7.627 . 18.054 . -2.938 -0.374 1.194 29 . 18950 A44 H5'' H5'' H5'' H5'' . H . . N 0 . . . 0 no no . . . . 13.864 . -8.657 . 17.443 . -3.662 -1.765 0.352 30 . 18950 A44 H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 11.917 . -8.835 . 15.974 . -2.146 -1.295 -1.609 31 . 18950 A44 H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 14.146 . -7.166 . 14.751 . -1.426 -2.354 1.014 32 . 18950 A44 HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 14.665 . -9.381 . 15.188 . -1.543 -3.595 -1.048 33 . 18950 A44 H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 12.926 . -7.207 . 12.716 . 0.356 -0.868 1.380 34 . 18950 A44 H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 10.535 . -6.619 . 13.952 . 0.541 -0.372 -1.648 35 . 18950 A44 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 13.020 . -4.617 . 15.835 . -0.446 2.290 0.848 36 . 18950 A44 H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 13.111 . -0.834 . 10.998 . 3.745 4.670 1.197 37 . 18950 A44 H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 12.737 . -0.708 . 12.582 . 5.324 4.427 0.677 38 . 18950 A44 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 11.171 . -4.423 . 9.724 . 5.311 0.466 -1.583 39 . 18950 A44 HCA2 HCA2 HCA2 HCA2 . H . . N 0 . . . 0 no no . . . . 11.233 . -7.798 . 11.393 . 2.344 -1.920 1.941 40 . 18950 A44 HCA1 HCA1 HCA1 HCA1 . H . . N 0 . . . 0 no no . . . . 9.837 . -7.781 . 12.523 . 1.280 -3.325 1.687 41 . 18950 A44 HCD1 HCD1 HCD1 HCD1 . H . . N 0 . . . 0 no no . . . . 8.373 . -12.235 . 12.675 . 5.866 -3.898 0.738 42 . 18950 A44 HCD2 HCD2 HCD2 HCD2 . H . . N 0 . . . 0 no no . . . . 8.663 . -11.793 . 10.958 . 5.197 -4.048 -0.904 43 . 18950 A44 HCD3 HCD3 HCD3 HCD3 . H . . N 0 . . . 0 no no . . . . 10.043 . -12.246 . 12.015 . 6.179 -2.628 -0.469 44 . 18950 A44 HCB1 HCB1 HCB1 HCB1 . H . . N 0 . . . 0 no no . . . . 9.595 . -9.344 . 10.576 . 3.611 -4.073 1.673 45 . 18950 A44 HCB2 HCB2 HCB2 HCB2 . H . . N 0 . . . 0 no no . . . . 10.977 . -10.285 . 11.231 . 2.942 -4.222 0.030 46 . 18950 A44 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . 13.972 . -4.836 . 19.742 . -7.063 1.889 -0.584 47 . 18950 A44 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 C2 N1 yes N 1 . 18950 A44 2 . SING C2 N3 yes N 2 . 18950 A44 3 . SING N1 C6 yes N 3 . 18950 A44 4 . SING CB' CA' no N 4 . 18950 A44 5 . SING CB' OC' no N 5 . 18950 A44 6 . DOUB N3 C4 yes N 6 . 18950 A44 7 . SING C6 N6 no N 7 . 18950 A44 8 . DOUB C6 C5 yes N 8 . 18950 A44 9 . SING CD' OC' no N 9 . 18950 A44 10 . SING CA' O2' no N 10 . 18950 A44 11 . SING C4 C5 yes N 11 . 18950 A44 12 . SING C4 N9 yes N 12 . 18950 A44 13 . SING C5 N7 yes N 13 . 18950 A44 14 . SING O2' C2' no N 14 . 18950 A44 15 . SING C2' C1' no N 15 . 18950 A44 16 . SING C2' C3' no N 16 . 18950 A44 17 . SING N9 C1' no N 17 . 18950 A44 18 . SING N9 C8 yes N 18 . 18950 A44 19 . DOUB N7 C8 yes N 19 . 18950 A44 20 . SING C1' O4' no N 20 . 18950 A44 21 . SING O3' C3' no N 21 . 18950 A44 22 . SING C3' C4' no N 22 . 18950 A44 23 . SING O4' C4' no N 23 . 18950 A44 24 . SING C4' C5' no N 24 . 18950 A44 25 . SING O5' C5' no N 25 . 18950 A44 26 . SING O5' P no N 26 . 18950 A44 27 . DOUB OP1 P no N 27 . 18950 A44 28 . SING P OP2 no N 28 . 18950 A44 29 . SING P OP3 no N 29 . 18950 A44 30 . SING OP2 HOP2 no N 30 . 18950 A44 31 . SING C5' H5' no N 31 . 18950 A44 32 . SING C5' H5'' no N 32 . 18950 A44 33 . SING C4' H4' no N 33 . 18950 A44 34 . SING C3' H3' no N 34 . 18950 A44 35 . SING O3' HO3' no N 35 . 18950 A44 36 . SING C2' H2' no N 36 . 18950 A44 37 . SING C1' H1' no N 37 . 18950 A44 38 . SING C8 H8 no N 38 . 18950 A44 39 . SING N6 H61 no N 39 . 18950 A44 40 . SING N6 H62 no N 40 . 18950 A44 41 . SING C2 H2 no N 41 . 18950 A44 42 . SING CA' HCA2 no N 42 . 18950 A44 43 . SING CA' HCA1 no N 43 . 18950 A44 44 . SING CD' HCD1 no N 44 . 18950 A44 45 . SING CD' HCD2 no N 45 . 18950 A44 46 . SING CD' HCD3 no N 46 . 18950 A44 47 . SING CB' HCB1 no N 47 . 18950 A44 48 . SING CB' HCB2 no N 48 . 18950 A44 49 . SING OP3 HOP3 no N 49 . 18950 A44 stop_ save_ save_chem_comp_T39 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_T39 _Chem_comp.Entry_ID 18950 _Chem_comp.ID T39 _Chem_comp.Provenance PDB _Chem_comp.Name '2'-O-METHOXYETHYLENE THYMIDINE 5'-MONOPHOSPHATE' _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code T39 _Chem_comp.PDB_code T39 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-01-11 _Chem_comp.Modified_date 2013-01-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code T39 _Chem_comp.Number_atoms_all 47 _Chem_comp.Number_atoms_nh 26 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C13H21N2O10P/c1-7-5-15(13(18)14-11(7)17)12-10(23-4-3-22-2)9(16)8(25-12)6-24-26(19,20)21/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1 _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 DT _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 'C13 H21 N2 O10 P' _Chem_comp.Formula_weight 396.287 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 411D _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 BLSQXXFKLSKRRX-DNRKLUKYSA-N InChIKey InChI 1.03 18950 T39 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCCOC SMILES 'OpenEye OEToolkits' 1.7.6 18950 T39 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCOC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18950 T39 COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O SMILES_CANONICAL CACTVS 3.370 18950 T39 COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O SMILES CACTVS 3.370 18950 T39 InChI=1S/C13H21N2O10P/c1-7-5-15(13(18)14-11(7)17)12-10(23-4-3-22-2)9(16)8(25-12)6-24-26(19,20)21/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1 InChI InChI 1.03 18950 T39 O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)C(OCCOC)C2O SMILES ACDLabs 12.01 18950 T39 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'-O-(2-methoxyethyl)-5-methyluridine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 12.01 18950 T39 '[(2R,3R,4R,5R)-4-(2-methoxyethoxy)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18950 T39 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 P P P P . P . . N 0 . . . 1 no no . . . . -4.559 . 6.080 . 7.621 . 5.145 0.075 -0.028 1 . 18950 T39 OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . -5.756 . 6.865 . 7.275 . 5.833 -1.194 -0.354 2 . 18950 T39 OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . -4.719 . 4.826 . 8.388 . 5.009 0.969 -1.360 3 . 18950 T39 O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -3.686 . 5.796 . 6.315 . 3.678 -0.245 0.555 4 . 18950 T39 C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -3.385 . 6.839 . 5.374 . 2.719 -1.040 -0.145 5 . 18950 T39 C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . -2.338 . 6.393 . 4.391 . 1.439 -1.144 0.688 6 . 18950 T39 O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . -1.089 . 6.154 . 5.094 . 0.814 0.147 0.786 7 . 18950 T39 C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . -2.591 . 5.077 . 3.659 . 0.438 -2.086 -0.008 8 . 18950 T39 O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -3.489 . 5.187 . 2.560 . 0.127 -3.197 0.837 9 . 18950 T39 C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . -1.195 . 4.716 . 3.194 . -0.816 -1.207 -0.234 10 . 18950 T39 O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . -0.823 . 5.499 . 2.077 . -2.011 -1.942 0.039 11 . 18950 T39 C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . -0.383 . 5.106 . 4.435 . -0.613 -0.077 0.806 12 . 18950 T39 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -0.202 . 3.962 . 5.361 . -1.330 1.134 0.399 13 . 18950 T39 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 0.885 . 3.135 . 5.134 . -0.963 1.781 -0.722 14 . 18950 T39 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 1.671 . 3.278 . 4.215 . -0.039 1.353 -1.385 15 . 18950 T39 N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 1.020 . 2.113 . 6.022 . -1.605 2.895 -1.119 16 . 18950 T39 C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 0.200 . 1.824 . 7.089 . -2.632 3.383 -0.394 17 . 18950 T39 O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 0.467 . 0.862 . 7.799 . -3.214 4.391 -0.753 18 . 18950 T39 C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -0.924 . 2.713 . 7.270 . -3.029 2.712 0.788 19 . 18950 T39 C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -1.876 . 2.466 . 8.406 . -4.173 3.236 1.616 20 . 18950 T39 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -1.069 . 3.733 . 6.415 . -2.371 1.593 1.160 21 . 18950 T39 CA' CA' CA' CA' . C . . N 0 . . . 1 no no . . . . 0.493 . 5.193 . 1.578 . -2.561 -2.602 -1.103 22 . 18950 T39 CD' CD' CD' CD' . C . . N 0 . . . 1 no no . . . . 0.035 . 7.582 . -0.306 . -6.059 -3.017 0.120 23 . 18950 T39 CB' CB' CB' CB' . C . . N 0 . . . 1 no no . . . . 1.293 . 6.397 . 1.442 . -3.830 -3.353 -0.696 24 . 18950 T39 OC' OC' OC' OC' . O . . N 0 . . . 1 no no . . . . 0.497 . 7.548 . 1.068 . -4.827 -2.416 -0.284 25 . 18950 T39 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . -3.667 . 7.084 . 8.485 . 5.997 0.881 1.075 26 . 18950 T39 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . -5.640 . 4.681 . 8.570 . 4.566 1.817 -1.221 27 . 18950 T39 H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . -3.014 . 7.719 . 5.919 . 2.492 -0.575 -1.104 28 . 18950 T39 H5'' H5'' H5'' H5'' . H . . N 0 . . . 0 no no . . . . -4.301 . 7.105 . 4.827 . 3.126 -2.037 -0.312 29 . 18950 T39 H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . -2.192 . 7.186 . 3.643 . 1.674 -1.519 1.684 30 . 18950 T39 H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . -2.944 . 4.323 . 4.378 . 0.838 -2.433 -0.960 31 . 18950 T39 HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . -4.355 . 5.414 . 2.879 . 0.890 -3.749 1.057 32 . 18950 T39 H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -1.112 . 3.637 . 2.999 . -0.832 -0.805 -1.247 33 . 18950 T39 H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 0.604 . 5.465 . 4.108 . -0.936 -0.402 1.795 34 . 18950 T39 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 1.801 . 1.504 . 5.884 . -1.328 3.350 -1.930 35 . 18950 T39 H71 H71 H71 H71 . H . . N 0 . . . 1 no no . . . . -1.554 . 1.577 . 8.968 . -4.575 4.137 1.153 36 . 18950 T39 H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . -1.883 . 3.339 . 9.075 . -4.955 2.479 1.676 37 . 18950 T39 H73 H73 H73 H73 . H . . N 0 . . . 1 no no . . . . -2.888 . 2.301 . 8.007 . -3.818 3.471 2.619 38 . 18950 T39 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -1.901 . 4.408 . 6.554 . -2.661 1.066 2.057 39 . 18950 T39 HCA2 HCA2 HCA2 HCA2 . H . . N 0 . . . 0 no no . . . . 0.401 . 4.710 . 0.594 . -2.806 -1.863 -1.867 40 . 18950 T39 HCA1 HCA1 HCA1 HCA1 . H . . N 0 . . . 0 no no . . . . 0.992 . 4.507 . 2.278 . -1.833 -3.308 -1.501 41 . 18950 T39 HCD1 HCD1 HCD1 HCD1 . H . . N 0 . . . 0 no no . . . . -0.555 . 8.495 . -0.473 . -6.476 -3.585 -0.712 42 . 18950 T39 HCD2 HCD2 HCD2 HCD2 . H . . N 0 . . . 0 no no . . . . 0.901 . 7.576 . -0.984 . -5.879 -3.686 0.961 43 . 18950 T39 HCD3 HCD3 HCD3 HCD3 . H . . N 0 . . . 0 no no . . . . -0.592 . 6.700 . -0.504 . -6.763 -2.240 0.417 44 . 18950 T39 HCB1 HCB1 HCB1 HCB1 . H . . N 0 . . . 0 no no . . . . 2.056 . 6.229 . 0.668 . -4.201 -3.928 -1.545 45 . 18950 T39 HCB2 HCB2 HCB2 HCB2 . H . . N 0 . . . 0 no no . . . . 1.785 . 6.605 . 2.404 . -3.604 -4.029 0.129 46 . 18950 T39 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . -4.114 . 7.919 . 8.562 . 6.893 1.107 0.791 47 . 18950 T39 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 CD' OC' no N 1 . 18950 T39 2 . SING OC' CB' no N 2 . 18950 T39 3 . SING CB' CA' no N 3 . 18950 T39 4 . SING CA' O2' no N 4 . 18950 T39 5 . SING O2' C2' no N 5 . 18950 T39 6 . SING O3' C3' no N 6 . 18950 T39 7 . SING C2' C3' no N 7 . 18950 T39 8 . SING C2' C1' no N 8 . 18950 T39 9 . SING C3' C4' no N 9 . 18950 T39 10 . DOUB O2 C2 no N 10 . 18950 T39 11 . SING C4' O4' no N 11 . 18950 T39 12 . SING C4' C5' no N 12 . 18950 T39 13 . SING C1' O4' no N 13 . 18950 T39 14 . SING C1' N1 no N 14 . 18950 T39 15 . SING C2 N1 no N 15 . 18950 T39 16 . SING C2 N3 no N 16 . 18950 T39 17 . SING N1 C6 no N 17 . 18950 T39 18 . SING C5' O5' no N 18 . 18950 T39 19 . SING N3 C4 no N 19 . 18950 T39 20 . SING O5' P no N 20 . 18950 T39 21 . DOUB C6 C5 no N 21 . 18950 T39 22 . SING C4 C5 no N 22 . 18950 T39 23 . DOUB C4 O4 no N 23 . 18950 T39 24 . SING C5 C7 no N 24 . 18950 T39 25 . DOUB OP1 P no N 25 . 18950 T39 26 . SING P OP2 no N 26 . 18950 T39 27 . SING P OP3 no N 27 . 18950 T39 28 . SING OP2 HOP2 no N 28 . 18950 T39 29 . SING C5' H5' no N 29 . 18950 T39 30 . SING C5' H5'' no N 30 . 18950 T39 31 . SING C4' H4' no N 31 . 18950 T39 32 . SING C3' H3' no N 32 . 18950 T39 33 . SING O3' HO3' no N 33 . 18950 T39 34 . SING C2' H7 no N 34 . 18950 T39 35 . SING C1' H1' no N 35 . 18950 T39 36 . SING N3 H3 no N 36 . 18950 T39 37 . SING C7 H71 no N 37 . 18950 T39 38 . SING C7 H72 no N 38 . 18950 T39 39 . SING C7 H73 no N 39 . 18950 T39 40 . SING C6 H6 no N 40 . 18950 T39 41 . SING CA' HCA2 no N 41 . 18950 T39 42 . SING CA' HCA1 no N 42 . 18950 T39 43 . SING CD' HCD1 no N 43 . 18950 T39 44 . SING CD' HCD2 no N 44 . 18950 T39 45 . SING CD' HCD3 no N 45 . 18950 T39 46 . SING CB' HCB1 no N 46 . 18950 T39 47 . SING CB' HCB2 no N 47 . 18950 T39 48 . SING OP3 HOP3 no N 48 . 18950 T39 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18950 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 5'-R(*(C5L)P*(G48)P*(C5L)P*(G48)P*(A44)P*(A44)P*(T39)P*(T39)P*(C5L)P*(G48)P*(C5L))-D(P*(DG))-3' 'natural abundance' . . 1 $5'-R(*(C5L)P*(G48)P*(C5L)P*(G48)P*(A44)P*(A44)P*(T39)P*(T39)P*(C5L)P*(G48)P*(C5L))-D(P*(DG))-3' . . 2.5 . . mM . . . . 18950 1 2 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18950 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18950 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _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 5'-R(*(C5L)P*(G48)P*(C5L)P*(G48)P*(A44)P*(A44)P*(T39)P*(T39)P*(C5L)P*(G48)P*(C5L))-D(P*(DG))-3' 'natural abundance' . . 1 $5'-R(*(C5L)P*(G48)P*(C5L)P*(G48)P*(A44)P*(A44)P*(T39)P*(T39)P*(C5L)P*(G48)P*(C5L))-D(P*(DG))-3' . . 2.5 . . mM . . . . 18950 2 2 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18950 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 18950 _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 'ionic strength' 100 . mM 18950 1 pH 7.0 . pH 18950 1 pressure 1 . atm 18950 1 temperature 303 . K 18950 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18950 _Sample_condition_list.ID 2 _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 'ionic strength' 100 . mM 18950 2 pH 7.0 . pH 18950 2 pressure 1 . atm 18950 2 temperature 278 . K 18950 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 18950 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1B _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18950 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18950 1 processing 18950 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 18950 _Software.ID 2 _Software.Name FELIX _Software.Version 2000 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 18950 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18950 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 18950 _Software.ID 3 _Software.Name AMBER _Software.Version 7 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 18950 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18950 3 'structure solution' 18950 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18950 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Inova' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18950 _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 spectrometer_1 Varian 'Unity Inova' . 600 . . . 18950 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 18950 _Experiment_list.ID 1 _Experiment_list.Details 'STRUCTURE WAS DETERMINED USING STANDARD 2D HOMO- AND HETERONUCLEAR TECHNIQUES.' 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' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18950 1 2 '2D NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18950 1 3 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18950 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18950 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . 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 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . . . . . 18950 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18950 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_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 '2D NOESY' . . . 18950 1 2 '2D NOESY' . . . 18950 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 C5L H1' H 1 5.767 0.02 . 1 . . . A 1 C5L H1' . 18950 1 2 . 1 1 1 1 C5L H2' H 1 4.443 0.02 . 1 . . . A 1 C5L H2' . 18950 1 3 . 1 1 1 1 C5L H3' H 1 4.634 0.02 . 1 . . . A 1 C5L H3' . 18950 1 4 . 1 1 1 1 C5L H41 H 1 8.403 0.02 . 1 . . . A 1 C5L H41 . 18950 1 5 . 1 1 1 1 C5L H42 H 1 6.665 0.02 . 1 . . . A 1 C5L H42 . 18950 1 6 . 1 1 1 1 C5L H6 H 1 7.994 0.02 . 1 . . . A 1 C5L H6 . 18950 1 7 . 1 1 1 1 C5L H7* H 1 1.917 0.02 . 1 . . . A 1 C5L H7* . 18950 1 8 . 1 1 1 1 C5L HCA* H 1 4.108 0.02 . 1 . . . A 1 C5L HCA* . 18950 1 9 . 1 1 1 1 C5L HCD* H 1 3.433 0.02 . 1 . . . A 1 C5L HCD* . 18950 1 10 . 1 1 2 2 G48 H1 H 1 12.877 0.02 . 1 . . . A 2 G48 H1 . 18950 1 11 . 1 1 2 2 G48 H1' H 1 6.023 0.02 . 1 . . . A 2 G48 H1' . 18950 1 12 . 1 1 2 2 G48 H2' H 1 4.463 0.02 . 1 . . . A 2 G48 H2' . 18950 1 13 . 1 1 2 2 G48 H3' H 1 4.628 0.02 . 1 . . . A 2 G48 H3' . 18950 1 14 . 1 1 2 2 G48 H8 H 1 7.650 0.02 . 1 . . . A 2 G48 H8 . 18950 1 15 . 1 1 2 2 G48 HCA* H 1 4.349 0.02 . 1 . . . A 2 G48 HCA* . 18950 1 16 . 1 1 2 2 G48 HCD* H 1 3.489 0.02 . 1 . . . A 2 G48 HCD* . 18950 1 17 . 1 1 3 3 C5L H1' H 1 5.701 0.02 . 1 . . . A 3 C5L H1' . 18950 1 18 . 1 1 3 3 C5L H2' H 1 4.477 0.02 . 1 . . . A 3 C5L H2' . 18950 1 19 . 1 1 3 3 C5L H3' H 1 4.569 0.02 . 1 . . . A 3 C5L H3' . 18950 1 20 . 1 1 3 3 C5L H41 H 1 8.786 0.02 . 1 . . . A 3 C5L H41 . 18950 1 21 . 1 1 3 3 C5L H42 H 1 6.255 0.02 . 1 . . . A 3 C5L H42 . 18950 1 22 . 1 1 3 3 C5L H6 H 1 7.615 0.02 . 1 . . . A 3 C5L H6 . 18950 1 23 . 1 1 3 3 C5L H7* H 1 1.385 0.02 . 1 . . . A 3 C5L H7* . 18950 1 24 . 1 1 3 3 C5L HCA* H 1 4.085 0.02 . 1 . . . A 3 C5L HCA* . 18950 1 25 . 1 1 3 3 C5L HCD* H 1 3.474 0.02 . 1 . . . A 3 C5L HCD* . 18950 1 26 . 1 1 4 4 G48 H1 H 1 11.937 0.02 . 1 . . . A 4 G48 H1 . 18950 1 27 . 1 1 4 4 G48 H1' H 1 5.920 0.02 . 1 . . . A 4 G48 H1' . 18950 1 28 . 1 1 4 4 G48 H2' H 1 4.477 0.02 . 1 . . . A 4 G48 H2' . 18950 1 29 . 1 1 4 4 G48 H3' H 1 4.570 0.02 . 1 . . . A 4 G48 H3' . 18950 1 30 . 1 1 4 4 G48 H8 H 1 7.466 0.02 . 1 . . . A 4 G48 H8 . 18950 1 31 . 1 1 4 4 G48 HCA* H 1 4.278 0.02 . 1 . . . A 4 G48 HCA* . 18950 1 32 . 1 1 4 4 G48 HCD* H 1 3.496 0.02 . 1 . . . A 4 G48 HCD* . 18950 1 33 . 1 1 5 5 A44 H1' H 1 6.069 0.02 . 1 . . . A 5 A44 H1' . 18950 1 34 . 1 1 5 5 A44 H2 H 1 7.202 0.02 . 1 . . . A 5 A44 H2 . 18950 1 35 . 1 1 5 5 A44 H2' H 1 4.563 0.02 . 1 . . . A 5 A44 H2' . 18950 1 36 . 1 1 5 5 A44 H3' H 1 4.681 0.02 . 1 . . . A 5 A44 H3' . 18950 1 37 . 1 1 5 5 A44 H61 H 1 7.949 0.02 . 1 . . . A 5 A44 H61 . 18950 1 38 . 1 1 5 5 A44 H62 H 1 6.724 0.02 . 1 . . . A 5 A44 H62 . 18950 1 39 . 1 1 5 5 A44 H8 H 1 7.662 0.02 . 1 . . . A 5 A44 H8 . 18950 1 40 . 1 1 5 5 A44 HCA* H 1 4.203 0.02 . 1 . . . A 5 A44 HCA* . 18950 1 41 . 1 1 5 5 A44 HCD* H 1 3.472 0.02 . 1 . . . A 5 A44 HCD* . 18950 1 42 . 1 1 6 6 A44 H1' H 1 6.183 0.02 . 1 . . . A 6 A44 H1' . 18950 1 43 . 1 1 6 6 A44 H2 H 1 7.791 0.02 . 1 . . . A 6 A44 H2 . 18950 1 44 . 1 1 6 6 A44 H2' H 1 4.449 0.02 . 1 . . . A 6 A44 H2' . 18950 1 45 . 1 1 6 6 A44 H3' H 1 4.327 0.02 . 1 . . . A 6 A44 H3' . 18950 1 46 . 1 1 6 6 A44 H61 H 1 8.382 0.02 . 1 . . . A 6 A44 H61 . 18950 1 47 . 1 1 6 6 A44 H62 H 1 6.752 0.02 . 1 . . . A 6 A44 H62 . 18950 1 48 . 1 1 6 6 A44 H8 H 1 7.386 0.02 . 1 . . . A 6 A44 H8 . 18950 1 49 . 1 1 6 6 A44 HCA* H 1 4.316 0.02 . 1 . . . A 6 A44 HCA* . 18950 1 50 . 1 1 6 6 A44 HCD* H 1 3.506 0.02 . 1 . . . A 6 A44 HCD* . 18950 1 51 . 1 1 7 7 T39 H1' H 1 5.871 0.02 . 1 . . . A 7 T39 H1' . 18950 1 52 . 1 1 7 7 T39 H3 H 1 13.900 0.02 . 1 . . . A 7 T39 H3 . 18950 1 53 . 1 1 7 7 T39 H3' H 1 4.400 0.02 . 1 . . . A 7 T39 H3' . 18950 1 54 . 1 1 7 7 T39 H6 H 1 7.310 0.02 . 1 . . . A 7 T39 H6 . 18950 1 55 . 1 1 7 7 T39 H7 H 1 4.225 0.02 . 1 . . . A 7 T39 H7 . 18950 1 56 . 1 1 7 7 T39 H7* H 1 1.078 0.02 . 1 . . . A 7 T39 H7* . 18950 1 57 . 1 1 8 8 T39 H1' H 1 5.940 0.02 . 1 . . . A 8 T39 H1' . 18950 1 58 . 1 1 8 8 T39 H3 H 1 13.484 0.02 . 1 . . . A 8 T39 H3 . 18950 1 59 . 1 1 8 8 T39 H3' H 1 4.505 0.02 . 1 . . . A 8 T39 H3' . 18950 1 60 . 1 1 8 8 T39 H6 H 1 7.849 0.02 . 1 . . . A 8 T39 H6 . 18950 1 61 . 1 1 8 8 T39 H7 H 1 4.252 0.02 . 1 . . . A 8 T39 H7 . 18950 1 62 . 1 1 8 8 T39 H7* H 1 1.476 0.02 . 1 . . . A 8 T39 H7* . 18950 1 63 . 1 1 8 8 T39 HCA* H 1 4.188 0.02 . 1 . . . A 8 T39 HCA* . 18950 1 64 . 1 1 9 9 C5L H1' H 1 5.695 0.02 . 1 . . . A 9 C5L H1' . 18950 1 65 . 1 1 9 9 C5L H2' H 1 4.269 0.02 . 1 . . . A 9 C5L H2' . 18950 1 66 . 1 1 9 9 C5L H3' H 1 4.581 0.02 . 1 . . . A 9 C5L H3' . 18950 1 67 . 1 1 9 9 C5L H41 H 1 8.635 0.02 . 1 . . . A 9 C5L H41 . 18950 1 68 . 1 1 9 9 C5L H42 H 1 6.433 0.02 . 1 . . . A 9 C5L H42 . 18950 1 69 . 1 1 9 9 C5L H6 H 1 7.793 0.02 . 1 . . . A 9 C5L H6 . 18950 1 70 . 1 1 9 9 C5L H7* H 1 1.610 0.02 . 1 . . . A 9 C5L H7* . 18950 1 71 . 1 1 9 9 C5L HCA* H 1 4.110 0.02 . 1 . . . A 9 C5L HCA* . 18950 1 72 . 1 1 10 10 G48 H1 H 1 12.679 0.02 . 1 . . . A 10 G48 H1 . 18950 1 73 . 1 1 10 10 G48 H1' H 1 5.831 0.02 . 1 . . . A 10 G48 H1' . 18950 1 74 . 1 1 10 10 G48 H2' H 1 4.327 0.02 . 1 . . . A 10 G48 H2' . 18950 1 75 . 1 1 10 10 G48 H3' H 1 4.539 0.02 . 1 . . . A 10 G48 H3' . 18950 1 76 . 1 1 10 10 G48 H8 H 1 7.410 0.02 . 1 . . . A 10 G48 H8 . 18950 1 77 . 1 1 10 10 G48 HCA* H 1 4.268 0.02 . 1 . . . A 10 G48 HCA* . 18950 1 78 . 1 1 10 10 G48 HCD* H 1 3.473 0.02 . 1 . . . A 10 G48 HCD* . 18950 1 79 . 1 1 11 11 C5L H1' H 1 5.661 0.02 . 1 . . . A 11 C5L H1' . 18950 1 80 . 1 1 11 11 C5L H2' H 1 4.180 0.02 . 1 . . . A 11 C5L H2' . 18950 1 81 . 1 1 11 11 C5L H41 H 1 8.815 0.02 . 1 . . . A 11 C5L H41 . 18950 1 82 . 1 1 11 11 C5L H42 H 1 6.266 0.02 . 1 . . . A 11 C5L H42 . 18950 1 83 . 1 1 11 11 C5L H6 H 1 7.553 0.02 . 1 . . . A 11 C5L H6 . 18950 1 84 . 1 1 11 11 C5L H7* H 1 1.317 0.02 . 1 . . . A 11 C5L H7* . 18950 1 85 . 1 1 11 11 C5L HCD* H 1 3.503 0.02 . 1 . . . A 11 C5L HCD* . 18950 1 86 . 1 1 12 12 DG H1' H 1 6.079 0.02 . 1 . . . A 12 DG H1' . 18950 1 87 . 1 1 12 12 DG H8 H 1 7.543 0.02 . 1 . . . A 12 DG H8 . 18950 1 88 . 2 1 1 1 C5L H1' H 1 5.767 0.02 . 1 . . . . 13 C5L H1' . 18950 1 89 . 2 1 1 1 C5L H2' H 1 4.443 0.02 . 1 . . . . 13 C5L H2' . 18950 1 90 . 2 1 1 1 C5L H3' H 1 4.634 0.02 . 1 . . . . 13 C5L H3' . 18950 1 91 . 2 1 1 1 C5L H41 H 1 8.403 0.02 . 1 . . . . 13 C5L H41 . 18950 1 92 . 2 1 1 1 C5L H42 H 1 6.665 0.02 . 1 . . . . 13 C5L H42 . 18950 1 93 . 2 1 1 1 C5L H6 H 1 7.994 0.02 . 1 . . . . 13 C5L H6 . 18950 1 94 . 2 1 1 1 C5L H7* H 1 1.917 0.02 . 1 . . . . 13 C5L H7* . 18950 1 95 . 2 1 1 1 C5L HCA* H 1 4.108 0.02 . 1 . . . . 13 C5L HCA* . 18950 1 96 . 2 1 1 1 C5L HCD* H 1 3.433 0.02 . 1 . . . . 13 C5L HCD* . 18950 1 97 . 2 1 2 2 G48 H1 H 1 12.877 0.02 . 1 . . . . 14 G48 H1 . 18950 1 98 . 2 1 2 2 G48 H1' H 1 6.023 0.02 . 1 . . . . 14 G48 H1' . 18950 1 99 . 2 1 2 2 G48 H2' H 1 4.463 0.02 . 1 . . . . 14 G48 H2' . 18950 1 100 . 2 1 2 2 G48 H3' H 1 4.628 0.02 . 1 . . . . 14 G48 H3' . 18950 1 101 . 2 1 2 2 G48 H8 H 1 7.650 0.02 . 1 . . . . 14 G48 H8 . 18950 1 102 . 2 1 2 2 G48 HCA* H 1 4.349 0.02 . 1 . . . . 14 G48 HCA* . 18950 1 103 . 2 1 2 2 G48 HCD* H 1 3.489 0.02 . 1 . . . . 14 G48 HCD* . 18950 1 104 . 2 1 3 3 C5L H1' H 1 5.701 0.02 . 1 . . . . 15 C5L H1' . 18950 1 105 . 2 1 3 3 C5L H2' H 1 4.477 0.02 . 1 . . . . 15 C5L H2' . 18950 1 106 . 2 1 3 3 C5L H3' H 1 4.569 0.02 . 1 . . . . 15 C5L H3' . 18950 1 107 . 2 1 3 3 C5L H41 H 1 8.786 0.02 . 1 . . . . 15 C5L H41 . 18950 1 108 . 2 1 3 3 C5L H42 H 1 6.255 0.02 . 1 . . . . 15 C5L H42 . 18950 1 109 . 2 1 3 3 C5L H6 H 1 7.615 0.02 . 1 . . . . 15 C5L H6 . 18950 1 110 . 2 1 3 3 C5L H7* H 1 1.385 0.02 . 1 . . . . 15 C5L H7* . 18950 1 111 . 2 1 3 3 C5L HCA* H 1 4.085 0.02 . 1 . . . . 15 C5L HCA* . 18950 1 112 . 2 1 3 3 C5L HCD* H 1 3.474 0.02 . 1 . . . . 15 C5L HCD* . 18950 1 113 . 2 1 4 4 G48 H1 H 1 11.937 0.02 . 1 . . . . 16 G48 H1 . 18950 1 114 . 2 1 4 4 G48 H1' H 1 5.920 0.02 . 1 . . . . 16 G48 H1' . 18950 1 115 . 2 1 4 4 G48 H2' H 1 4.477 0.02 . 1 . . . . 16 G48 H2' . 18950 1 116 . 2 1 4 4 G48 H3' H 1 4.570 0.02 . 1 . . . . 16 G48 H3' . 18950 1 117 . 2 1 4 4 G48 H8 H 1 7.466 0.02 . 1 . . . . 16 G48 H8 . 18950 1 118 . 2 1 4 4 G48 HCA* H 1 4.278 0.02 . 1 . . . . 16 G48 HCA* . 18950 1 119 . 2 1 4 4 G48 HCD* H 1 3.496 0.02 . 1 . . . . 16 G48 HCD* . 18950 1 120 . 2 1 5 5 A44 H1' H 1 6.069 0.02 . 1 . . . . 17 A44 H1' . 18950 1 121 . 2 1 5 5 A44 H2 H 1 7.202 0.02 . 1 . . . . 17 A44 H2 . 18950 1 122 . 2 1 5 5 A44 H2' H 1 4.563 0.02 . 1 . . . . 17 A44 H2' . 18950 1 123 . 2 1 5 5 A44 H3' H 1 4.681 0.02 . 1 . . . . 17 A44 H3' . 18950 1 124 . 2 1 5 5 A44 H61 H 1 7.949 0.02 . 1 . . . . 17 A44 H61 . 18950 1 125 . 2 1 5 5 A44 H62 H 1 6.724 0.02 . 1 . . . . 17 A44 H62 . 18950 1 126 . 2 1 5 5 A44 H8 H 1 7.662 0.02 . 1 . . . . 17 A44 H8 . 18950 1 127 . 2 1 5 5 A44 HCA* H 1 4.203 0.02 . 1 . . . . 17 A44 HCA* . 18950 1 128 . 2 1 5 5 A44 HCD* H 1 3.472 0.02 . 1 . . . . 17 A44 HCD* . 18950 1 129 . 2 1 6 6 A44 H1' H 1 6.183 0.02 . 1 . . . . 18 A44 H1' . 18950 1 130 . 2 1 6 6 A44 H2 H 1 7.791 0.02 . 1 . . . . 18 A44 H2 . 18950 1 131 . 2 1 6 6 A44 H2' H 1 4.449 0.02 . 1 . . . . 18 A44 H2' . 18950 1 132 . 2 1 6 6 A44 H3' H 1 4.327 0.02 . 1 . . . . 18 A44 H3' . 18950 1 133 . 2 1 6 6 A44 H61 H 1 8.382 0.02 . 1 . . . . 18 A44 H61 . 18950 1 134 . 2 1 6 6 A44 H62 H 1 6.752 0.02 . 1 . . . . 18 A44 H62 . 18950 1 135 . 2 1 6 6 A44 H8 H 1 7.386 0.02 . 1 . . . . 18 A44 H8 . 18950 1 136 . 2 1 6 6 A44 HCA* H 1 4.316 0.02 . 1 . . . . 18 A44 HCA* . 18950 1 137 . 2 1 6 6 A44 HCD* H 1 3.506 0.02 . 1 . . . . 18 A44 HCD* . 18950 1 138 . 2 1 7 7 T39 H1' H 1 5.871 0.02 . 1 . . . . 19 T39 H1' . 18950 1 139 . 2 1 7 7 T39 H2' H 1 4.225 0.02 . 1 . . . . 19 T39 H2' . 18950 1 140 . 2 1 7 7 T39 H3 H 1 13.900 0.02 . 1 . . . . 19 T39 H3 . 18950 1 141 . 2 1 7 7 T39 H3' H 1 4.400 0.02 . 1 . . . . 19 T39 H3' . 18950 1 142 . 2 1 7 7 T39 H6 H 1 7.310 0.02 . 1 . . . . 19 T39 H6 . 18950 1 143 . 2 1 7 7 T39 H7* H 1 1.078 0.02 . 1 . . . . 19 T39 H7* . 18950 1 144 . 2 1 8 8 T39 H1' H 1 5.940 0.02 . 1 . . . . 20 T39 H1' . 18950 1 145 . 2 1 8 8 T39 H2' H 1 4.252 0.02 . 1 . . . . 20 T39 H2' . 18950 1 146 . 2 1 8 8 T39 H3 H 1 13.484 0.02 . 1 . . . . 20 T39 H3 . 18950 1 147 . 2 1 8 8 T39 H3' H 1 4.505 0.02 . 1 . . . . 20 T39 H3' . 18950 1 148 . 2 1 8 8 T39 H6 H 1 7.849 0.02 . 1 . . . . 20 T39 H6 . 18950 1 149 . 2 1 8 8 T39 H7* H 1 1.476 0.02 . 1 . . . . 20 T39 H7* . 18950 1 150 . 2 1 8 8 T39 HCA* H 1 4.188 0.02 . 1 . . . . 20 T39 HCA* . 18950 1 151 . 2 1 9 9 C5L H1' H 1 5.695 0.02 . 1 . . . . 21 C5L H1' . 18950 1 152 . 2 1 9 9 C5L H2' H 1 4.269 0.02 . 1 . . . . 21 C5L H2' . 18950 1 153 . 2 1 9 9 C5L H3' H 1 4.581 0.02 . 1 . . . . 21 C5L H3' . 18950 1 154 . 2 1 9 9 C5L H41 H 1 8.635 0.02 . 1 . . . . 21 C5L H41 . 18950 1 155 . 2 1 9 9 C5L H42 H 1 6.433 0.02 . 1 . . . . 21 C5L H42 . 18950 1 156 . 2 1 9 9 C5L H6 H 1 7.793 0.02 . 1 . . . . 21 C5L H6 . 18950 1 157 . 2 1 9 9 C5L H7* H 1 1.610 0.02 . 1 . . . . 21 C5L H7* . 18950 1 158 . 2 1 9 9 C5L HCA* H 1 4.110 0.02 . 1 . . . . 21 C5L HCA* . 18950 1 159 . 2 1 10 10 G48 H1 H 1 12.679 0.02 . 1 . . . . 22 G48 H1 . 18950 1 160 . 2 1 10 10 G48 H1' H 1 5.831 0.02 . 1 . . . . 22 G48 H1' . 18950 1 161 . 2 1 10 10 G48 H2' H 1 4.327 0.02 . 1 . . . . 22 G48 H2' . 18950 1 162 . 2 1 10 10 G48 H3' H 1 4.539 0.02 . 1 . . . . 22 G48 H3' . 18950 1 163 . 2 1 10 10 G48 H8 H 1 7.410 0.02 . 1 . . . . 22 G48 H8 . 18950 1 164 . 2 1 10 10 G48 HCA* H 1 4.268 0.02 . 1 . . . . 22 G48 HCA* . 18950 1 165 . 2 1 10 10 G48 HCD* H 1 3.473 0.02 . 1 . . . . 22 G48 HCD* . 18950 1 166 . 2 1 11 11 C5L H1' H 1 5.661 0.02 . 1 . . . . 23 C5L H1' . 18950 1 167 . 2 1 11 11 C5L H2' H 1 4.180 0.02 . 1 . . . . 23 C5L H2' . 18950 1 168 . 2 1 11 11 C5L H41 H 1 8.815 0.02 . 1 . . . . 23 C5L H41 . 18950 1 169 . 2 1 11 11 C5L H42 H 1 6.266 0.02 . 1 . . . . 23 C5L H42 . 18950 1 170 . 2 1 11 11 C5L H6 H 1 7.553 0.02 . 1 . . . . 23 C5L H6 . 18950 1 171 . 2 1 11 11 C5L H7* H 1 1.317 0.02 . 1 . . . . 23 C5L H7* . 18950 1 172 . 2 1 11 11 C5L HCD* H 1 3.503 0.02 . 1 . . . . 23 C5L HCD* . 18950 1 173 . 2 1 12 12 DG H1' H 1 6.079 0.02 . 1 . . . . 24 DG H1' . 18950 1 stop_ save_