data_5531 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5531 _Entry.Title ; Naturally occurring modifications reduces the anticodon domain conformational space of tRNA-PHE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-09-13 _Entry.Accession_date 2002-09-13 _Entry.Last_release_date 2003-12-08 _Entry.Original_release_date 2003-12-08 _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 J. Stuart . W. . 5531 2 K. Koshlap . M. . 5531 3 R. Guenther . H. . 5531 4 P. Agris . F. . 5531 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5531 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 121 5531 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 . . 2003-12-08 2002-09-13 original author . 5531 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5530 'Nucleotide 37 1N-Methylguanosine to Guanosine mutation' 5531 PDB 1LUU 'BMRB Entry Tracking System' 5531 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5531 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14643656 _Citation.Full_citation . _Citation.Title ; Naturally occurring modifications restricts the anticodon domain conformational space of tRNA-PHE ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 334 _Citation.Journal_issue 5 _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 901 _Citation.Page_last 918 _Citation.Year 2003 _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 J. Stuart . W. . 5531 1 2 K. Koshlap . M. . 5531 1 3 R. Guenther . H. . 5531 1 4 P. Agris . F. . 5531 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 1MG 5531 1 2'-O-METHYL 5531 1 5MC 5531 1 'ANTICODON STEM LOOP' 5531 1 'RNA HAIRPIN' 5531 1 TRNA 5531 1 'TRNA DOMAIN' 5531 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TRNA-PHE _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TRNA-PHE _Assembly.Entry_ID 5531 _Assembly.ID 1 _Assembly.Name 5'-R(*CP*CP*AP*GP*AP*(OMC)P*UP*(OMG)P*AP*AP*(1MG)P*AP*UP*(5MC)P*UP*GP*G)-3' _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 no _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 5531 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 5'-R(*CP*CP*AP*GP*AP*(OMC)P*UP*(OMG)P*AP*AP*(1MG)P*AP*UP*(5MC)P*UP*GP*G)-3' 1 $TRNA-PHE . . . native . . . . . 5531 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 1LUU . . . . . . 5531 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 5'-R(*CP*CP*AP*GP*AP*(OMC)P*UP*(OMG)P*AP*AP*(1MG)P*AP*UP*(5MC)P*UP*GP*G)-3' system 5531 1 TRNA-PHE abbreviation 5531 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TRNA-PHE _Entity.Sf_category entity _Entity.Sf_framecode TRNA-PHE _Entity.Entry_ID 5531 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-R(*CP*CP*AP*GP*AP*(OMC)P*UP*(OMG)P*AP*AP*(1MG)P*AP*UP*(5MC)P*UP*GP*G)-3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CCAGAXUXAAXAUXUGG _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 17 _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 5'-R(*CP*CP*AP*GP*AP*(OMC)P*UP*(OMG)P*AP*AP*(1MG)P*AP*UP*(5MC)P*UP*GP*G)-3' common 5531 1 TRNA-PHE abbreviation 5531 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 27 C . 5531 1 2 28 C . 5531 1 3 29 A . 5531 1 4 30 G . 5531 1 5 31 A . 5531 1 6 32 OMC . 5531 1 7 33 U . 5531 1 8 34 OMG . 5531 1 9 35 A . 5531 1 10 36 A . 5531 1 11 37 1MG . 5531 1 12 38 A . 5531 1 13 39 U . 5531 1 14 40 5MC . 5531 1 15 41 U . 5531 1 16 42 G . 5531 1 17 43 G . 5531 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 . C 1 1 5531 1 . C 2 2 5531 1 . A 3 3 5531 1 . G 4 4 5531 1 . A 5 5 5531 1 . OMC 6 6 5531 1 . U 7 7 5531 1 . OMG 8 8 5531 1 . A 9 9 5531 1 . A 10 10 5531 1 . 1MG 11 11 5531 1 . A 12 12 5531 1 . U 13 13 5531 1 . 5MC 14 14 5531 1 . U 15 15 5531 1 . G 16 16 5531 1 . G 17 17 5531 1 stop_ save_ save_OMC _Entity.Sf_category entity _Entity.Sf_framecode OMC _Entity.Entry_ID 5531 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name OMC _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 OMC _Entity.Nonpolymer_comp_label $chem_comp_OMC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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_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 . OMC . 5531 2 stop_ save_ save_OMG _Entity.Sf_category entity _Entity.Sf_framecode OMG _Entity.Entry_ID 5531 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name OMG _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 OMG _Entity.Nonpolymer_comp_label $chem_comp_OMG _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 . OMG . 5531 3 stop_ save_ save_5MC _Entity.Sf_category entity _Entity.Sf_framecode 5MC _Entity.Entry_ID 5531 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name 5MC _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 5MC _Entity.Nonpolymer_comp_label $chem_comp_5MC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _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 . 5MC . 5531 4 stop_ save_ save_1MG _Entity.Sf_category entity _Entity.Sf_framecode 1MG _Entity.Entry_ID 5531 _Entity.ID 5 _Entity.BMRB_code . _Entity.Name 1MG _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 1MG _Entity.Nonpolymer_comp_label $chem_comp_1MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 5 _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 . 1MG . 5531 5 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 5531 _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 $TRNA-PHE . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 5531 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 5531 _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 $TRNA-PHE . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5531 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_OMC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OMC _Chem_comp.Entry_ID 5531 _Chem_comp.ID OMC _Chem_comp.Provenance . _Chem_comp.Name O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code OMC _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 C _Chem_comp.Three_letter_code OMC _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 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 'C10 H16 N3 O8 P' _Chem_comp.Formula_weight 337.223 _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 1EVV _Chem_comp.Processing_site PDBE _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 Mon Jun 13 11:23:33 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 COC1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 5531 OMC CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5531 OMC CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N SMILES_CANONICAL CACTVS 3.341 5531 OMC CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N SMILES CACTVS 3.341 5531 OMC InChI=1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1 InChI InChI 1.03 5531 OMC O=C1N=C(N)C=CN1C2OC(C(O)C2OC)COP(=O)(O)O SMILES ACDLabs 10.04 5531 OMC USRXKJOTSNCJMA-ZOQUXTDFSA-N InChIKey InChI 1.03 5531 OMC 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-methylcytidine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 5531 OMC '[(2R,3R,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-4-methoxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5531 OMC 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 N1 . N1 . . N . . N 0 . . . . no no . . . . 47.544 . -6.422 . -2.741 . -0.215 -0.553 -2.308 1 . 5531 OMC C2 . C2 . . C . . N 0 . . . . no no . . . . 46.487 . -6.797 . -1.938 . -0.953 0.568 -2.230 2 . 5531 OMC N3 . N3 . . N . . N 0 . . . . no no . . . . 45.326 . -6.104 . -2.002 . -1.849 0.868 -3.169 3 . 5531 OMC C4 . C4 . . C . . N 0 . . . . no no . . . . 45.220 . -5.060 . -2.831 . -2.045 0.059 -4.202 4 . 5531 OMC C5 . C5 . . C . . N 0 . . . . no no . . . . 46.306 . -4.641 . -3.651 . -1.291 -1.127 -4.310 5 . 5531 OMC C6 . C6 . . C . . N 0 . . . . no no . . . . 47.440 . -5.344 . -3.573 . -0.380 -1.415 -3.350 6 . 5531 OMC O2 . O2 . . O . . N 0 . . . . no no . . . . 46.638 . -7.765 . -1.179 . -0.792 1.329 -1.290 7 . 5531 OMC N4 . N4 . . N . . N 0 . . . . no no . . . . 44.053 . -4.404 . -2.882 . -2.977 0.376 -5.162 8 . 5531 OMC C1' . C1' . . C . . R 0 . . . . no no . . . . 48.763 . -7.219 . -2.694 . 0.767 -0.853 -1.263 9 . 5531 OMC C2' . C2' . . C . . R 0 . . . . no no . . . . 48.809 . -8.221 . -3.841 . 1.773 0.315 -1.102 10 . 5531 OMC O2' . O2' . . O . . N 0 . . . . no no . . . . 49.574 . -9.370 . -3.415 . 2.859 0.183 -2.022 11 . 5531 OMC CM2 . CM2 . . C . . N 0 . . . . no no . . . . 48.956 . -10.355 . -2.550 . 3.348 1.501 -2.275 12 . 5531 OMC C3' . C3' . . C . . R 0 . . . . no no . . . . 49.502 . -7.400 . -4.917 . 2.258 0.127 0.355 13 . 5531 OMC C4' . C4' . . C . . R 0 . . . . no no . . . . 50.540 . -6.645 . -4.109 . 1.151 -0.715 1.016 14 . 5531 OMC O4' . O4' . . O . . N 0 . . . . no no . . . . 49.870 . -6.354 . -2.856 . 0.128 -0.927 0.029 15 . 5531 OMC O3' . O3' . . O . . N 0 . . . . no no . . . . 50.123 . -8.223 . -5.896 . 3.505 -0.570 0.381 16 . 5531 OMC C5' . C5' . . C . . N 0 . . . . no no . . . . 50.991 . -5.353 . -4.727 . 0.572 0.035 2.217 17 . 5531 OMC O5' . O5' . . O . . N 0 . . . . no no . . . . 49.863 . -4.589 . -5.132 . -0.452 -0.753 2.823 18 . 5531 OMC P . P . . P . . N 0 . . . . no no . . . . 50.061 . -3.172 . -5.832 . -1.013 0.092 4.073 19 . 5531 OMC OP1 . OP1 . . O . . N 0 . . . . no no . . . . 48.737 . -2.663 . -6.280 . -1.558 1.381 3.590 20 . 5531 OMC OP2 . OP2 . . O . . N 0 . . . . no no . . . . 51.183 . -3.288 . -6.804 . -2.178 -0.741 4.806 21 . 5531 OMC OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 50.576 . -2.215 . -4.643 . 0.183 0.371 5.113 22 . 5531 OMC H5 . H5 . . H . . N 0 . . . . no no . . . . 46.269 . -3.780 . -4.339 . -1.438 -1.796 -5.145 23 . 5531 OMC H6 . H6 . . H . . N 0 . . . . no no . . . . 48.293 . -5.033 . -4.198 . 0.209 -2.318 -3.411 24 . 5531 OMC HN41 . HN41 . . H . . N 0 . . . . no no . . . . 43.972 . -3.607 . -3.514 . -3.494 1.194 -5.085 25 . 5531 OMC HN42 . HN42 . . H . . N 0 . . . . no no . . . . 43.797 . -4.107 . -1.940 . -3.117 -0.216 -5.917 26 . 5531 OMC H1' . H1' . . H . . N 0 . . . . no no . . . . 48.788 . -7.761 . -1.720 . 1.291 -1.782 -1.486 27 . 5531 OMC H2' . H2' . . H . . N 0 . . . . no no . . . . 47.832 . -8.632 . -4.188 . 1.275 1.276 -1.226 28 . 5531 OMC HM21 . HM21 . . H . . N 0 . . . . no no . . . . 49.546 . -11.241 . -2.221 . 4.182 1.451 -2.975 29 . 5531 OMC HM22 . HM22 . . H . . N 0 . . . . no no . . . . 48.558 . -9.836 . -1.646 . 2.551 2.110 -2.702 30 . 5531 OMC HM23 . HM23 . . H . . N 0 . . . . no no . . . . 48.015 . -10.711 . -3.030 . 3.686 1.949 -1.340 31 . 5531 OMC H3' . H3' . . H . . N 0 . . . . no no . . . . 48.804 . -6.749 . -5.495 . 2.352 1.092 0.853 32 . 5531 OMC H4' . H4' . . H . . N 0 . . . . no no . . . . 51.465 . -7.261 . -4.021 . 1.558 -1.673 1.339 33 . 5531 OMC HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 50.556 . -7.710 . -6.568 . 3.757 -0.657 1.310 34 . 5531 OMC H5' . H5' . . H . . N 0 . . . . no no . . . . 51.664 . -4.777 . -4.049 . 1.363 0.223 2.943 35 . 5531 OMC H5'' . H5'' . . H . . N 0 . . . . no no . . . . 51.707 . -5.518 . -5.565 . 0.152 0.984 1.884 36 . 5531 OMC HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 51.301 . -2.442 . -7.221 . -2.486 -0.200 5.546 37 . 5531 OMC HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 50.694 . -1.369 . -5.060 . 0.509 -0.491 5.402 38 . 5531 OMC 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 N1 C2 no N 1 . 5531 OMC 2 . SING N1 C6 no N 2 . 5531 OMC 3 . SING N1 C1' no N 3 . 5531 OMC 4 . SING C2 N3 no N 4 . 5531 OMC 5 . DOUB C2 O2 no N 5 . 5531 OMC 6 . DOUB N3 C4 no N 6 . 5531 OMC 7 . SING C4 C5 no N 7 . 5531 OMC 8 . SING C4 N4 no N 8 . 5531 OMC 9 . DOUB C5 C6 no N 9 . 5531 OMC 10 . SING C5 H5 no N 10 . 5531 OMC 11 . SING C6 H6 no N 11 . 5531 OMC 12 . SING N4 HN41 no N 12 . 5531 OMC 13 . SING N4 HN42 no N 13 . 5531 OMC 14 . SING C1' C2' no N 14 . 5531 OMC 15 . SING C1' O4' no N 15 . 5531 OMC 16 . SING C1' H1' no N 16 . 5531 OMC 17 . SING C2' O2' no N 17 . 5531 OMC 18 . SING C2' C3' no N 18 . 5531 OMC 19 . SING C2' H2' no N 19 . 5531 OMC 20 . SING O2' CM2 no N 20 . 5531 OMC 21 . SING CM2 HM21 no N 21 . 5531 OMC 22 . SING CM2 HM22 no N 22 . 5531 OMC 23 . SING CM2 HM23 no N 23 . 5531 OMC 24 . SING C3' C4' no N 24 . 5531 OMC 25 . SING C3' O3' no N 25 . 5531 OMC 26 . SING C3' H3' no N 26 . 5531 OMC 27 . SING C4' O4' no N 27 . 5531 OMC 28 . SING C4' C5' no N 28 . 5531 OMC 29 . SING C4' H4' no N 29 . 5531 OMC 30 . SING O3' HO3' no N 30 . 5531 OMC 31 . SING C5' O5' no N 31 . 5531 OMC 32 . SING C5' H5' no N 32 . 5531 OMC 33 . SING C5' H5'' no N 33 . 5531 OMC 34 . SING O5' P no N 34 . 5531 OMC 35 . DOUB P OP1 no N 35 . 5531 OMC 36 . SING P OP2 no N 36 . 5531 OMC 37 . SING P OP3 no N 37 . 5531 OMC 38 . SING OP2 HOP2 no N 38 . 5531 OMC 39 . SING OP3 HOP3 no N 39 . 5531 OMC stop_ save_ save_chem_comp_OMG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OMG _Chem_comp.Entry_ID 5531 _Chem_comp.ID OMG _Chem_comp.Provenance . _Chem_comp.Name O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code OMG _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 G _Chem_comp.Three_letter_code OMG _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 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 'C11 H16 N5 O8 P' _Chem_comp.Formula_weight 377.247 _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 1EVV _Chem_comp.Processing_site PDBE _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 Mon Jun 13 11:29:36 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 COC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 5531 OMG CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5531 OMG CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N SMILES_CANONICAL CACTVS 3.341 5531 OMG CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N SMILES CACTVS 3.341 5531 OMG InChI=1S/C11H16N5O8P/c1-22-7-6(17)4(2-23-25(19,20)21)24-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1 InChI InChI 1.03 5531 OMG O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3OC)COP(=O)(O)O SMILES ACDLabs 10.04 5531 OMG YPMKZCOIEXUDSS-KQYNXXCUSA-N InChIKey InChI 1.03 5531 OMG 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-methylguanosine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 5531 OMG '[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5531 OMG 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 . . N 0 . . . . no no . . . . 45.929 . -11.724 . -9.936 . -0.979 -0.095 5.018 1 . 5531 OMG OP1 . OP1 . . O . . N 0 . . . . no no . . . . 47.281 . -11.168 . -10.229 . -1.507 1.252 4.711 2 . 5531 OMG OP2 . OP2 . . O . . N 0 . . . . no no . . . . 45.451 . -12.911 . -10.688 . -2.139 -0.985 5.693 3 . 5531 OMG OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 45.909 . -12.056 . -8.362 . 0.259 0.032 6.038 4 . 5531 OMG O5' . O5' . . O . . N 0 . . . . no no . . . . 44.838 . -10.567 . -10.081 . -0.484 -0.801 3.658 5 . 5531 OMG C5' . C5' . . C . . N 0 . . . . no no . . . . 44.341 . -10.172 . -11.354 . 0.539 0.031 3.110 6 . 5531 OMG C4' . C4' . . C . . R 0 . . . . no no . . . . 42.919 . -10.642 . -11.518 . 1.055 -0.585 1.808 7 . 5531 OMG O4' . O4' . . O . . N 0 . . . . no no . . . . 42.948 . -12.084 . -11.586 . -0.007 -0.656 0.842 8 . 5531 OMG C3' . C3' . . C . . R 0 . . . . no no . . . . 42.003 . -10.350 . -10.339 . 2.160 0.305 1.208 9 . 5531 OMG O3' . O3' . . O . . N 0 . . . . no no . . . . 41.414 . -9.045 . -10.427 . 3.388 -0.417 1.105 10 . 5531 OMG C2' . C2' . . C . . R 0 . . . . no no . . . . 40.956 . -11.462 . -10.434 . 1.629 0.674 -0.197 11 . 5531 OMG O2' . O2' . . O . . N 0 . . . . no no . . . . 39.789 . -11.150 . -11.234 . 2.678 0.628 -1.167 12 . 5531 OMG CM2 . CM2 . . C . . N 0 . . . . no no . . . . 38.628 . -12.015 . -11.167 . 3.193 1.956 -1.281 13 . 5531 OMG C1' . C1' . . C . . R 0 . . . . no no . . . . 41.739 . -12.604 . -11.079 . 0.588 -0.444 -0.455 14 . 5531 OMG N9 . N9 . . N . . N 0 . . . . yes no . . . . 42.060 . -13.707 . -10.184 . -0.422 -0.001 -1.420 15 . 5531 OMG C8 . C8 . . C . . N 0 . . . . yes no . . . . 43.300 . -14.265 . -9.969 . -1.557 0.700 -1.135 16 . 5531 OMG N7 . N7 . . N . . N 0 . . . . yes no . . . . 43.276 . -15.280 . -9.148 . -2.223 0.924 -2.230 17 . 5531 OMG C5 . C5 . . C . . N 0 . . . . yes no . . . . 41.939 . -15.396 . -8.787 . -1.559 0.380 -3.278 18 . 5531 OMG C6 . C6 . . C . . N 0 . . . . no no . . . . 41.291 . -16.337 . -7.928 . -1.802 0.313 -4.670 19 . 5531 OMG O6 . O6 . . O . . N 0 . . . . no no . . . . 41.795 . -17.285 . -7.284 . -2.799 0.820 -5.156 20 . 5531 OMG N1 . N1 . . N . . N 0 . . . . no no . . . . 39.914 . -16.094 . -7.854 . -0.902 -0.327 -5.449 21 . 5531 OMG C2 . C2 . . C . . N 0 . . . . no no . . . . 39.243 . -15.078 . -8.517 . 0.208 -0.890 -4.895 22 . 5531 OMG N2 . N2 . . N . . N 0 . . . . no no . . . . 37.913 . -15.004 . -8.308 . 1.105 -1.535 -5.710 23 . 5531 OMG N3 . N3 . . N . . N 0 . . . . no no . . . . 39.836 . -14.202 . -9.322 . 0.445 -0.834 -3.604 24 . 5531 OMG C4 . C4 . . C . . N 0 . . . . yes no . . . . 41.174 . -14.420 . -9.409 . -0.397 -0.213 -2.772 25 . 5531 OMG HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 44.589 . -13.265 . -10.501 . -2.406 -0.528 6.502 26 . 5531 OMG HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 45.047 . -12.410 . -8.175 . 0.573 -0.866 6.211 27 . 5531 OMG H5' . H5' . . H . . N 0 . . . . no no . . . . 44.440 . -9.073 . -11.519 . 1.359 0.115 3.822 28 . 5531 OMG H5'' . H5'' . . H . . N 0 . . . . no no . . . . 44.995 . -10.521 . -12.185 . 0.131 1.021 2.906 29 . 5531 OMG H4' . H4' . . H . . N 0 . . . . no no . . . . 42.530 . -10.110 . -12.417 . 1.448 -1.583 2.001 30 . 5531 OMG H3' . H3' . . H . . N 0 . . . . no no . . . . 42.539 . -10.340 . -9.361 . 2.296 1.203 1.812 31 . 5531 OMG HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 40.842 . -8.862 . -9.690 . 3.670 -0.619 2.008 32 . 5531 OMG H2' . H2' . . H . . N 0 . . . . no no . . . . 40.524 . -11.676 . -9.428 . 1.152 1.655 -0.188 33 . 5531 OMG HM21 . HM21 . . H . . N 0 . . . . no no . . . . 37.729 . -11.774 . -11.782 . 4.000 1.971 -2.014 34 . 5531 OMG HM22 . HM22 . . H . . N 0 . . . . no no . . . . 38.947 . -13.058 . -11.394 . 2.397 2.628 -1.604 35 . 5531 OMG HM23 . HM23 . . H . . N 0 . . . . no no . . . . 38.314 . -12.108 . -10.101 . 3.574 2.283 -0.314 36 . 5531 OMG H1' . H1' . . H . . N 0 . . . . no no . . . . 41.077 . -13.024 . -11.872 . 1.079 -1.351 -0.805 37 . 5531 OMG H8 . H8 . . H . . N 0 . . . . no no . . . . 44.245 . -13.923 . -10.422 . -1.856 1.023 -0.149 38 . 5531 OMG HN1 . HN1 . . H . . N 0 . . . . no no . . . . 39.351 . -16.709 . -7.266 . -1.047 -0.387 -6.406 39 . 5531 OMG HN21 . HN21 . . H . . N 0 . . . . no no . . . . 37.419 . -14.256 . -8.795 . 1.900 -1.941 -5.331 40 . 5531 OMG HN22 . HN22 . . H . . N 0 . . . . no no . . . . 37.724 . -14.945 . -7.307 . 0.943 -1.585 -6.665 41 . 5531 OMG 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 P OP1 no N 1 . 5531 OMG 2 . SING P OP2 no N 2 . 5531 OMG 3 . SING P OP3 no N 3 . 5531 OMG 4 . SING P O5' no N 4 . 5531 OMG 5 . SING OP2 HOP2 no N 5 . 5531 OMG 6 . SING OP3 HOP3 no N 6 . 5531 OMG 7 . SING O5' C5' no N 7 . 5531 OMG 8 . SING C5' C4' no N 8 . 5531 OMG 9 . SING C5' H5' no N 9 . 5531 OMG 10 . SING C5' H5'' no N 10 . 5531 OMG 11 . SING C4' O4' no N 11 . 5531 OMG 12 . SING C4' C3' no N 12 . 5531 OMG 13 . SING C4' H4' no N 13 . 5531 OMG 14 . SING O4' C1' no N 14 . 5531 OMG 15 . SING C3' O3' no N 15 . 5531 OMG 16 . SING C3' C2' no N 16 . 5531 OMG 17 . SING C3' H3' no N 17 . 5531 OMG 18 . SING O3' HO3' no N 18 . 5531 OMG 19 . SING C2' O2' no N 19 . 5531 OMG 20 . SING C2' C1' no N 20 . 5531 OMG 21 . SING C2' H2' no N 21 . 5531 OMG 22 . SING O2' CM2 no N 22 . 5531 OMG 23 . SING CM2 HM21 no N 23 . 5531 OMG 24 . SING CM2 HM22 no N 24 . 5531 OMG 25 . SING CM2 HM23 no N 25 . 5531 OMG 26 . SING C1' N9 no N 26 . 5531 OMG 27 . SING C1' H1' no N 27 . 5531 OMG 28 . SING N9 C8 yes N 28 . 5531 OMG 29 . SING N9 C4 yes N 29 . 5531 OMG 30 . DOUB C8 N7 yes N 30 . 5531 OMG 31 . SING C8 H8 no N 31 . 5531 OMG 32 . SING N7 C5 yes N 32 . 5531 OMG 33 . SING C5 C6 no N 33 . 5531 OMG 34 . DOUB C5 C4 yes N 34 . 5531 OMG 35 . DOUB C6 O6 no N 35 . 5531 OMG 36 . SING C6 N1 no N 36 . 5531 OMG 37 . SING N1 C2 no N 37 . 5531 OMG 38 . SING N1 HN1 no N 38 . 5531 OMG 39 . SING C2 N2 no N 39 . 5531 OMG 40 . DOUB C2 N3 no N 40 . 5531 OMG 41 . SING N2 HN21 no N 41 . 5531 OMG 42 . SING N2 HN22 no N 42 . 5531 OMG 43 . SING N3 C4 no N 43 . 5531 OMG stop_ save_ save_chem_comp_5MC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5MC _Chem_comp.Entry_ID 5531 _Chem_comp.ID 5MC _Chem_comp.Provenance . _Chem_comp.Name 5-METHYLCYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 5MC _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 C _Chem_comp.Three_letter_code 5MC _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 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 'C10 H16 N3 O8 P' _Chem_comp.Formula_weight 337.223 _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 1EVV _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 Mon Jun 13 11:31:32 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 CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N=C1N SMILES_CANONICAL CACTVS 3.341 5531 5MC CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N=C1N SMILES CACTVS 3.341 5531 5MC CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 5531 5MC CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5531 5MC InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1 InChI InChI 1.03 5531 5MC NJQONZSFUKNYOY-JXOAFFINSA-N InChIKey InChI 1.03 5531 5MC O=C1N=C(N)C(=CN1C2OC(C(O)C2O)COP(=O)(O)O)C SMILES ACDLabs 10.04 5531 5MC 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 '[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5531 5MC '5-methylcytidine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 5531 5MC 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 . . N 0 . . . . no no . . . . 50.109 . -7.949 . 10.151 . 1.130 -0.100 -4.232 1 . 5531 5MC OP1 . OP1 . . O . . N 0 . . . . no no . . . . 48.717 . -7.449 . 10.362 . 1.708 1.219 -3.893 2 . 5531 5MC OP2 . OP2 . . O . . N 0 . . . . no no . . . . 51.024 . -8.102 . 11.312 . 2.287 -1.062 -4.803 3 . 5531 5MC OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 50.001 . -9.367 . 9.401 . -0.013 0.085 -5.351 4 . 5531 5MC O5' . O5' . . O . . N 0 . . . . no no . . . . 50.830 . -6.988 . 9.102 . 0.487 -0.759 -2.912 5 . 5531 5MC C5' . C5' . . C . . N 0 . . . . no no . . . . 52.244 . -6.857 . 9.086 . -0.528 0.136 -2.455 6 . 5531 5MC C4' . C4' . . C . . R 0 . . . . no no . . . . 52.679 . -6.121 . 7.845 . -1.182 -0.434 -1.196 7 . 5531 5MC O4' . O4' . . O . . N 0 . . . . no no . . . . 51.896 . -6.566 . 6.703 . -0.206 -0.572 -0.140 8 . 5531 5MC C3' . C3' . . C . . S 0 . . . . no no . . . . 52.401 . -4.635 . 7.876 . -2.231 0.553 -0.637 9 . 5531 5MC O3' . O3' . . O . . N 0 . . . . no no . . . . 53.401 . -3.947 . 8.602 . -3.545 0.178 -1.056 10 . 5531 5MC C2' . C2' . . C . . R 0 . . . . no no . . . . 52.458 . -4.287 . 6.398 . -2.092 0.421 0.897 11 . 5531 5MC O2' . O2' . . O . . N 0 . . . . no no . . . . 53.767 . -4.152 . 5.882 . -3.317 -0.036 1.473 12 . 5531 5MC C1' . C1' . . C . . R 0 . . . . no no . . . . 51.743 . -5.489 . 5.790 . -0.974 -0.627 1.082 13 . 5531 5MC N1 . N1 . . N . . N 0 . . . . no no . . . . 50.312 . -5.198 . 5.627 . -0.131 -0.278 2.228 14 . 5531 5MC C2 . C2 . . C . . N 0 . . . . no no . . . . 49.938 . -4.219 . 4.708 . 0.505 0.906 2.255 15 . 5531 5MC O2 . O2 . . O . . N 0 . . . . no no . . . . 50.821 . -3.604 . 4.096 . 0.374 1.678 1.320 16 . 5531 5MC N3 . N3 . . N . . N 0 . . . . no no . . . . 48.631 . -3.956 . 4.514 . 1.277 1.249 3.285 17 . 5531 5MC C4 . C4 . . C . . N 0 . . . . no no . . . . 47.714 . -4.612 . 5.212 . 1.432 0.430 4.317 18 . 5531 5MC N4 . N4 . . N . . N 0 . . . . no no . . . . 46.430 . -4.333 . 4.969 . 2.231 0.794 5.375 19 . 5531 5MC C5 . C5 . . C . . N 0 . . . . no no . . . . 48.064 . -5.586 . 6.182 . 0.782 -0.821 4.318 20 . 5531 5MC C6 . C6 . . C . . N 0 . . . . no no . . . . 49.363 . -5.859 . 6.349 . 0.001 -1.155 3.263 21 . 5531 5MC CM5 . CM5 . . C . . N 0 . . . . no no . . . . 46.991 . -6.163 . 7.045 . 0.949 -1.769 5.477 22 . 5531 5MC HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 51.909 . -8.419 . 11.177 . 2.645 -0.632 -5.592 23 . 5531 5MC HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 50.886 . -9.684 . 9.266 . -0.362 -0.795 -5.542 24 . 5531 5MC H5' . H5' . . H . . N 0 . . . . no no . . . . 52.629 . -6.375 . 10.014 . -1.281 0.258 -3.233 25 . 5531 5MC H5'' . H5'' . . H . . N 0 . . . . no no . . . . 52.756 . -7.842 . 9.189 . -0.082 1.104 -2.226 26 . 5531 5MC H4' . H4' . . H . . N 0 . . . . no no . . . . 53.773 . -6.324 . 7.781 . -1.646 -1.396 -1.412 27 . 5531 5MC H3' . H3' . . H . . N 0 . . . . no no . . . . 51.441 . -4.358 . 8.372 . -2.005 1.570 -0.957 28 . 5531 5MC HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 53.226 . -3.013 . 8.621 . -4.154 0.828 -0.679 29 . 5531 5MC H2' . H2' . . H . . N 0 . . . . no no . . . . 52.005 . -3.293 . 6.172 . -1.797 1.374 1.337 30 . 5531 5MC HO2' . HO2' . . H . . N 0 . . . . no no . . . . 53.802 . -3.934 . 4.957 . -3.987 0.631 1.272 31 . 5531 5MC H1' . H1' . . H . . N 0 . . . . no no . . . . 52.170 . -5.734 . 4.789 . -1.403 -1.620 1.215 32 . 5531 5MC HN41 . HN41 . . H . . N 0 . . . . no no . . . . 45.724 . -4.837 . 5.505 . 2.683 1.653 5.369 33 . 5531 5MC HN42 . HN42 . . H . . N 0 . . . . no no . . . . 46.243 . -4.452 . 3.973 . 2.343 0.194 6.129 34 . 5531 5MC H6 . H6 . . H . . N 0 . . . . no no . . . . 49.651 . -6.630 . 7.082 . -0.509 -2.106 3.242 35 . 5531 5MC HM51 . HM51 . . H . . N 0 . . . . no no . . . . 47.266 . -6.928 . 7.807 . 1.610 -1.322 6.220 36 . 5531 5MC HM52 . HM52 . . H . . N 0 . . . . no no . . . . 46.449 . -5.329 . 7.551 . -0.023 -1.966 5.928 37 . 5531 5MC HM53 . HM53 . . H . . N 0 . . . . no no . . . . 46.188 . -6.578 . 6.391 . 1.381 -2.705 5.122 38 . 5531 5MC 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 P OP1 no N 1 . 5531 5MC 2 . SING P OP2 no N 2 . 5531 5MC 3 . SING P OP3 no N 3 . 5531 5MC 4 . SING P O5' no N 4 . 5531 5MC 5 . SING OP2 HOP2 no N 5 . 5531 5MC 6 . SING OP3 HOP3 no N 6 . 5531 5MC 7 . SING O5' C5' no N 7 . 5531 5MC 8 . SING C5' C4' no N 8 . 5531 5MC 9 . SING C5' H5' no N 9 . 5531 5MC 10 . SING C5' H5'' no N 10 . 5531 5MC 11 . SING C4' O4' no N 11 . 5531 5MC 12 . SING C4' C3' no N 12 . 5531 5MC 13 . SING C4' H4' no N 13 . 5531 5MC 14 . SING O4' C1' no N 14 . 5531 5MC 15 . SING C3' O3' no N 15 . 5531 5MC 16 . SING C3' C2' no N 16 . 5531 5MC 17 . SING C3' H3' no N 17 . 5531 5MC 18 . SING O3' HO3' no N 18 . 5531 5MC 19 . SING C2' O2' no N 19 . 5531 5MC 20 . SING C2' C1' no N 20 . 5531 5MC 21 . SING C2' H2' no N 21 . 5531 5MC 22 . SING O2' HO2' no N 22 . 5531 5MC 23 . SING C1' N1 no N 23 . 5531 5MC 24 . SING C1' H1' no N 24 . 5531 5MC 25 . SING N1 C2 no N 25 . 5531 5MC 26 . SING N1 C6 no N 26 . 5531 5MC 27 . DOUB C2 O2 no N 27 . 5531 5MC 28 . SING C2 N3 no N 28 . 5531 5MC 29 . DOUB N3 C4 no N 29 . 5531 5MC 30 . SING C4 N4 no N 30 . 5531 5MC 31 . SING C4 C5 no N 31 . 5531 5MC 32 . SING N4 HN41 no N 32 . 5531 5MC 33 . SING N4 HN42 no N 33 . 5531 5MC 34 . DOUB C5 C6 no N 34 . 5531 5MC 35 . SING C5 CM5 no N 35 . 5531 5MC 36 . SING C6 H6 no N 36 . 5531 5MC 37 . SING CM5 HM51 no N 37 . 5531 5MC 38 . SING CM5 HM52 no N 38 . 5531 5MC 39 . SING CM5 HM53 no N 39 . 5531 5MC stop_ save_ save_chem_comp_1MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1MG _Chem_comp.Entry_ID 5531 _Chem_comp.ID 1MG _Chem_comp.Provenance . _Chem_comp.Name 1N-METHYLGUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 1MG _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 G _Chem_comp.Three_letter_code 1MG _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 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 'C11 H16 N5 O8 P' _Chem_comp.Formula_weight 377.247 _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 1YFG _Chem_comp.Processing_site PDBE _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 Mon Jun 13 12:49:43 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 CN1C(=Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)N SMILES_CANONICAL CACTVS 3.341 5531 1MG CN1C(=Nc2n(cnc2C1=O)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)N SMILES CACTVS 3.341 5531 1MG CN1C(=O)c2c(n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N=C1N SMILES 'OpenEye OEToolkits' 1.5.0 5531 1MG CN1C(=O)c2c(n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C1N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5531 1MG InChI=1S/C11H16N5O8P/c1-15-9(19)5-8(14-11(15)12)16(3-13-5)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 InChI InChI 1.03 5531 1MG O=C1c2ncn(c2N=C(N)N1C)C3OC(C(O)C3O)COP(=O)(O)O SMILES ACDLabs 10.04 5531 1MG RQNAZTAAOUHEIL-KQYNXXCUSA-N InChIKey InChI 1.03 5531 1MG 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 '1-methylguanosine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 5531 1MG '[(2R,3S,4R,5R)-5-(2-amino-1-methyl-6-oxo-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5531 1MG 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 . . N 0 . . . . no no . . . . -0.051 . 32.510 . -23.662 . -0.962 0.298 -5.256 1 . 5531 1MG OP1 . OP1 . . O . . N 0 . . . . no no . . . . 0.569 . 32.795 . -22.311 . -1.637 -1.008 -5.094 2 . 5531 1MG OP2 . OP2 . . O . . N 0 . . . . no no . . . . -1.365 . 31.909 . -23.731 . -2.013 1.379 -5.821 3 . 5531 1MG OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 0.989 . 31.436 . -24.236 . 0.260 0.146 -6.293 4 . 5531 1MG O5' . O5' . . O . . N 0 . . . . no no . . . . 0.108 . 33.751 . -24.618 . -0.399 0.792 -3.831 5 . 5531 1MG C5' . C5' . . C . . N 0 . . . . no no . . . . 1.370 . 34.479 . -24.550 . 0.523 -0.203 -3.384 6 . 5531 1MG C4' . C4' . . C . . R 0 . . . . no no . . . . 0.972 . 35.937 . -24.782 . 1.098 0.207 -2.027 7 . 5531 1MG O4' . O4' . . O . . N 0 . . . . no no . . . . 0.512 . 36.065 . -26.120 . 0.045 0.306 -1.044 8 . 5531 1MG C3' . C3' . . C . . S 0 . . . . no no . . . . -0.165 . 36.410 . -23.867 . 2.041 -0.890 -1.485 9 . 5531 1MG O3' . O3' . . O . . N 0 . . . . no no . . . . -0.028 . 37.788 . -23.499 . 3.404 -0.560 -1.760 10 . 5531 1MG C2' . C2' . . C . . R 0 . . . . no no . . . . -1.393 . 36.173 . -24.741 . 1.779 -0.892 0.038 11 . 5531 1MG O2' . O2' . . O . . N 0 . . . . no no . . . . -2.411 . 37.070 . -24.345 . 2.973 -0.566 0.752 12 . 5531 1MG C1' . C1' . . C . . R 0 . . . . no no . . . . -0.819 . 36.538 . -26.106 . 0.707 0.201 0.234 13 . 5531 1MG N9 . N9 . . N . . N 0 . . . . yes no . . . . -1.711 . 36.154 . -27.171 . -0.247 -0.198 1.271 14 . 5531 1MG C8 . C8 . . C . . N 0 . . . . yes no . . . . -2.962 . 35.582 . -27.076 . -1.387 -0.923 1.082 15 . 5531 1MG N7 . N7 . . N . . N 0 . . . . yes no . . . . -3.542 . 35.366 . -28.236 . -1.995 -1.095 2.219 16 . 5531 1MG C5 . C5 . . C . . N 0 . . . . yes no . . . . -2.616 . 35.829 . -29.151 . -1.283 -0.493 3.203 17 . 5531 1MG C6 . C6 . . C . . N 0 . . . . no no . . . . -2.638 . 35.868 . -30.571 . -1.453 -0.360 4.601 18 . 5531 1MG O6 . O6 . . O . . N 0 . . . . no no . . . . -3.559 . 35.474 . -31.295 . -2.415 -0.854 5.164 19 . 5531 1MG N1 . N1 . . N . . N 0 . . . . no no . . . . -1.512 . 36.400 . -31.145 . -0.523 0.329 5.298 20 . 5531 1MG CM1 . CM1 . . C . . N 0 . . . . no no . . . . -1.461 . 36.488 . -32.578 . -0.669 0.491 6.746 21 . 5531 1MG C2 . C2 . . C . . N 0 . . . . no no . . . . -0.466 . 36.853 . -30.407 . 0.552 0.871 4.660 22 . 5531 1MG N2 . N2 . . N . . N 0 . . . . no no . . . . 0.569 . 37.345 . -31.117 . 1.483 1.563 5.393 23 . 5531 1MG N3 . N3 . . N . . N 0 . . . . no no . . . . -0.381 . 36.843 . -29.083 . 0.723 0.751 3.362 24 . 5531 1MG C4 . C4 . . C . . N 0 . . . . yes no . . . . -1.495 . 36.311 . -28.523 . -0.158 0.086 2.607 25 . 5531 1MG HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . -1.754 . 31.730 . -24.579 . -2.325 1.046 -6.674 26 . 5531 1MG HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 0.599 . 31.257 . -25.084 . 0.671 1.018 -6.369 27 . 5531 1MG H5' . H5' . . H . . N 0 . . . . no no . . . . 1.948 . 34.306 . -23.612 . 1.333 -0.298 -4.108 28 . 5531 1MG H5'' . H5'' . . H . . N 0 . . . . no no . . . . 2.154 . 34.102 . -25.247 . 0.008 -1.158 -3.287 29 . 5531 1MG H4' . H4' . . H . . N 0 . . . . no no . . . . 1.872 . 36.558 . -24.565 . 1.629 1.155 -2.111 30 . 5531 1MG H3' . H3' . . H . . N 0 . . . . no no . . . . -0.199 . 35.876 . -22.888 . 1.788 -1.858 -1.919 31 . 5531 1MG HO3' . HO3' . . H . . N 0 . . . . no yes . . . . -0.732 . 38.080 . -22.932 . 3.943 -1.278 -1.401 32 . 5531 1MG H2' . H2' . . H . . N 0 . . . . no no . . . . -1.848 . 35.156 . -24.699 . 1.396 -1.862 0.359 33 . 5531 1MG HO2' . HO2' . . H . . N 0 . . . . no no . . . . -3.175 . 36.922 . -24.889 . 3.621 -1.253 0.541 34 . 5531 1MG H1' . H1' . . H . . N 0 . . . . no no . . . . -0.749 . 37.634 . -26.296 . 1.176 1.149 0.498 35 . 5531 1MG H8 . H8 . . H . . N 0 . . . . no no . . . . -3.466 . 35.314 . -26.132 . -1.734 -1.298 0.130 36 . 5531 1MG HM11 . HM11 . . H . . N 0 . . . . no no . . . . -0.545 . 36.920 . -33.044 . 0.142 -0.029 7.254 37 . 5531 1MG HM12 . HM12 . . H . . N 0 . . . . no no . . . . -1.650 . 35.478 . -33.012 . -0.634 1.551 6.999 38 . 5531 1MG HM13 . HM13 . . H . . N 0 . . . . no no . . . . -2.354 . 37.046 . -32.941 . -1.624 0.073 7.064 39 . 5531 1MG HN21 . HN21 . . H . . N 0 . . . . no no . . . . 1.354 . 37.685 . -30.562 . 2.208 2.025 4.945 40 . 5531 1MG HN22 . HN22 . . H . . N 0 . . . . no no . . . . 0.243 . 38.075 . -31.749 . 1.416 1.589 6.361 41 . 5531 1MG 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 P OP1 no N 1 . 5531 1MG 2 . SING P OP2 no N 2 . 5531 1MG 3 . SING P OP3 no N 3 . 5531 1MG 4 . SING P O5' no N 4 . 5531 1MG 5 . SING OP2 HOP2 no N 5 . 5531 1MG 6 . SING OP3 HOP3 no N 6 . 5531 1MG 7 . SING O5' C5' no N 7 . 5531 1MG 8 . SING C5' C4' no N 8 . 5531 1MG 9 . SING C5' H5' no N 9 . 5531 1MG 10 . SING C5' H5'' no N 10 . 5531 1MG 11 . SING C4' O4' no N 11 . 5531 1MG 12 . SING C4' C3' no N 12 . 5531 1MG 13 . SING C4' H4' no N 13 . 5531 1MG 14 . SING O4' C1' no N 14 . 5531 1MG 15 . SING C3' O3' no N 15 . 5531 1MG 16 . SING C3' C2' no N 16 . 5531 1MG 17 . SING C3' H3' no N 17 . 5531 1MG 18 . SING O3' HO3' no N 18 . 5531 1MG 19 . SING C2' O2' no N 19 . 5531 1MG 20 . SING C2' C1' no N 20 . 5531 1MG 21 . SING C2' H2' no N 21 . 5531 1MG 22 . SING O2' HO2' no N 22 . 5531 1MG 23 . SING C1' N9 no N 23 . 5531 1MG 24 . SING C1' H1' no N 24 . 5531 1MG 25 . SING N9 C8 yes N 25 . 5531 1MG 26 . SING N9 C4 yes N 26 . 5531 1MG 27 . DOUB C8 N7 yes N 27 . 5531 1MG 28 . SING C8 H8 no N 28 . 5531 1MG 29 . SING N7 C5 yes N 29 . 5531 1MG 30 . SING C5 C6 no N 30 . 5531 1MG 31 . DOUB C5 C4 yes N 31 . 5531 1MG 32 . DOUB C6 O6 no N 32 . 5531 1MG 33 . SING C6 N1 no N 33 . 5531 1MG 34 . SING N1 CM1 no N 34 . 5531 1MG 35 . SING N1 C2 no N 35 . 5531 1MG 36 . SING CM1 HM11 no N 36 . 5531 1MG 37 . SING CM1 HM12 no N 37 . 5531 1MG 38 . SING CM1 HM13 no N 38 . 5531 1MG 39 . SING C2 N2 no N 39 . 5531 1MG 40 . DOUB C2 N3 no N 40 . 5531 1MG 41 . SING N2 HN21 no N 41 . 5531 1MG 42 . SING N2 HN22 no N 42 . 5531 1MG 43 . SING N3 C4 no N 43 . 5531 1MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5531 _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 5'-R(*CP*CP*AP*GP*AP*(OMC)P*UP*(OMG)P*AP*AP*(1MG)P*AP*UP*(5MC)P*UP*GP*G)-3' . . . 1 $TRNA-PHE . . 1.2 . . mM . . . . 5531 1 2 'cacodylate buffer' . . . . . . . 10 . . mM . . . . 5531 1 3 EDTA . . . . . . . 0.1 . . mM . . . . 5531 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 5531 _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 5.60 . pH 5531 1 pressure 1 . atm 5531 1 temperature 298 . K 5531 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5531 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5531 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5531 _Software.ID 2 _Software.Name FELIX _Software.Version 98 _Software.Details Accelrys loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5531 2 stop_ save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 5531 _Software.ID 3 _Software.Name DISCOVER _Software.Version 98 _Software.Details Accelrys loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5531 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 5531 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _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 5531 _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 Bruker AVANCE . 500 . . . 5531 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 5531 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 5531 1 2 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5531 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 5531 _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 $spectrometer_1 _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 5531 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name DQF-COSY _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 $spectrometer_1 _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_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5531 _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 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5531 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 5531 _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_reference _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 . 5531 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 C H5'' H 1 3.953 . . 2 . . . . . . . . 5531 1 2 . 1 1 1 1 C H6 H 1 8.170 . . 1 . . . . . . . . 5531 1 3 . 1 1 1 1 C H5' H 1 4.100 . . 2 . . . . . . . . 5531 1 4 . 1 1 1 1 C H2' H 1 4.482 . . 1 . . . . . . . . 5531 1 5 . 1 1 1 1 C H3' H 1 4.524 . . 1 . . . . . . . . 5531 1 6 . 1 1 1 1 C H4' H 1 4.370 . . 1 . . . . . . . . 5531 1 7 . 1 1 1 1 C H1' H 1 5.616 . . 1 . . . . . . . . 5531 1 8 . 1 1 1 1 C H5 H 1 6.075 . . 1 . . . . . . . . 5531 1 9 . 1 1 2 2 C H41 H 1 7.11 . . 1 . . . . . . . . 5531 1 10 . 1 1 2 2 C H42 H 1 8.47 . . 1 . . . . . . . . 5531 1 11 . 1 1 2 2 C H3' H 1 4.703 . . 1 . . . . . . . . 5531 1 12 . 1 1 2 2 C H6 H 1 7.983 . . 1 . . . . . . . . 5531 1 13 . 1 1 2 2 C H2' H 1 4.600 . . 1 . . . . . . . . 5531 1 14 . 1 1 2 2 C H1' H 1 5.589 . . 1 . . . . . . . . 5531 1 15 . 1 1 2 2 C H5 H 1 5.703 . . 1 . . . . . . . . 5531 1 16 . 1 1 3 3 A H61 H 1 7.70 . . 1 . . . . . . . . 5531 1 17 . 1 1 3 3 A H62 H 1 6.31 . . 1 . . . . . . . . 5531 1 18 . 1 1 3 3 A H2' H 1 4.716 . . 1 . . . . . . . . 5531 1 19 . 1 1 3 3 A H3' H 1 4.765 . . 1 . . . . . . . . 5531 1 20 . 1 1 3 3 A H8 H 1 8.045 . . 1 . . . . . . . . 5531 1 21 . 1 1 3 3 A H4' H 1 4.542 . . 1 . . . . . . . . 5531 1 22 . 1 1 3 3 A H5' H 1 4.218 . . 2 . . . . . . . . 5531 1 23 . 1 1 3 3 A H1' H 1 5.936 . . 1 . . . . . . . . 5531 1 24 . 1 1 3 3 A H2 H 1 7.015 . . 1 . . . . . . . . 5531 1 25 . 1 1 4 4 G H1 H 1 12.62 . . 1 . . . . . . . . 5531 1 26 . 1 1 4 4 G H21 H 1 6.19 . . 1 . . . . . . . . 5531 1 27 . 1 1 4 4 G H22 H 1 8.21 . . 1 . . . . . . . . 5531 1 28 . 1 1 4 4 G H5' H 1 4.110 . . 2 . . . . . . . . 5531 1 29 . 1 1 4 4 G H8 H 1 7.190 . . 1 . . . . . . . . 5531 1 30 . 1 1 4 4 G H4' H 1 4.465 . . 1 . . . . . . . . 5531 1 31 . 1 1 4 4 G H3' H 1 4.440 . . 1 . . . . . . . . 5531 1 32 . 1 1 4 4 G H2' H 1 4.574 . . 1 . . . . . . . . 5531 1 33 . 1 1 4 4 G H1' H 1 5.564 . . 1 . . . . . . . . 5531 1 34 . 1 1 5 5 A H61 H 1 7.73 . . 1 . . . . . . . . 5531 1 35 . 1 1 5 5 A H62 H 1 6.79 . . 1 . . . . . . . . 5531 1 36 . 1 1 5 5 A H2 H 1 7.878 . . 1 . . . . . . . . 5531 1 37 . 1 1 5 5 A H5' H 1 4.080 . . 2 . . . . . . . . 5531 1 38 . 1 1 5 5 A H8 H 1 7.506 . . 1 . . . . . . . . 5531 1 39 . 1 1 5 5 A H2' H 1 4.595 . . 1 . . . . . . . . 5531 1 40 . 1 1 5 5 A H3' H 1 4.413 . . 1 . . . . . . . . 5531 1 41 . 1 1 5 5 A H4' H 1 4.464 . . 1 . . . . . . . . 5531 1 42 . 1 1 5 5 A H1' H 1 5.847 . . 1 . . . . . . . . 5531 1 43 . 1 1 6 6 OMC HM21 H 1 3.653 . . 2 . . . . . . . . 5531 1 44 . 1 1 6 6 OMC H6 H 1 7.558 . . 1 . . . . . . . . 5531 1 45 . 1 1 6 6 OMC H4' H 1 3.826 . . 1 . . . . . . . . 5531 1 46 . 1 1 6 6 OMC H2' H 1 4.291 . . 1 . . . . . . . . 5531 1 47 . 1 1 6 6 OMC H3' H 1 4.429 . . 1 . . . . . . . . 5531 1 48 . 1 1 6 6 OMC H1' H 1 5.610 . . 1 . . . . . . . . 5531 1 49 . 1 1 6 6 OMC H5 H 1 5.391 . . 1 . . . . . . . . 5531 1 50 . 1 1 7 7 U H6 H 1 7.634 . . 1 . . . . . . . . 5531 1 51 . 1 1 7 7 U H5'' H 1 4.073 . . 2 . . . . . . . . 5531 1 52 . 1 1 7 7 U H2' H 1 4.404 . . 1 . . . . . . . . 5531 1 53 . 1 1 7 7 U H3' H 1 4.529 . . 1 . . . . . . . . 5531 1 54 . 1 1 7 7 U H5' H 1 4.198 . . 2 . . . . . . . . 5531 1 55 . 1 1 7 7 U H4' H 1 4.376 . . 1 . . . . . . . . 5531 1 56 . 1 1 7 7 U H1' H 1 5.662 . . 1 . . . . . . . . 5531 1 57 . 1 1 7 7 U H5 H 1 5.509 . . 1 . . . . . . . . 5531 1 58 . 1 1 8 8 OMG HM21 H 1 3.390 . . 2 . . . . . . . . 5531 1 59 . 1 1 8 8 OMG H8 H 1 8.082 . . 1 . . . . . . . . 5531 1 60 . 1 1 8 8 OMG H2' H 1 4.485 . . 1 . . . . . . . . 5531 1 61 . 1 1 8 8 OMG H3' H 1 4.819 . . 1 . . . . . . . . 5531 1 62 . 1 1 8 8 OMG H1' H 1 5.724 . . 1 . . . . . . . . 5531 1 63 . 1 1 8 8 OMG H4' H 1 4.297 . . 1 . . . . . . . . 5531 1 64 . 1 1 8 8 OMG H5' H 1 4.063 . . 2 . . . . . . . . 5531 1 65 . 1 1 8 8 OMG H5'' H 1 4.000 . . 2 . . . . . . . . 5531 1 66 . 1 1 9 9 A H8 H 1 7.854 . . 1 . . . . . . . . 5531 1 67 . 1 1 9 9 A H2' H 1 4.448 . . 1 . . . . . . . . 5531 1 68 . 1 1 9 9 A H3' H 1 4.719 . . 1 . . . . . . . . 5531 1 69 . 1 1 9 9 A H1' H 1 5.583 . . 1 . . . . . . . . 5531 1 70 . 1 1 9 9 A H4' H 1 4.218 . . 1 . . . . . . . . 5531 1 71 . 1 1 9 9 A H2 H 1 7.944 . . 1 . . . . . . . . 5531 1 72 . 1 1 10 10 A H2' H 1 4.807 . . 1 . . . . . . . . 5531 1 73 . 1 1 10 10 A H8 H 1 8.000 . . 1 . . . . . . . . 5531 1 74 . 1 1 10 10 A H4' H 1 4.456 . . 1 . . . . . . . . 5531 1 75 . 1 1 10 10 A H3' H 1 4.920 . . 1 . . . . . . . . 5531 1 76 . 1 1 10 10 A H1' H 1 5.906 . . 1 . . . . . . . . 5531 1 77 . 1 1 10 10 A H2 H 1 7.994 . . 1 . . . . . . . . 5531 1 78 . 1 1 11 11 1MG H4' H 1 4.587 . . 1 . . . . . . . . 5531 1 79 . 1 1 11 11 1MG H3' H 1 4.913 . . 1 . . . . . . . . 5531 1 80 . 1 1 11 11 1MG H2' H 1 4.948 . . 1 . . . . . . . . 5531 1 81 . 1 1 11 11 1MG H8 H 1 7.995 . . 1 . . . . . . . . 5531 1 82 . 1 1 11 11 1MG HM11 H 1 3.354 . . 2 . . . . . . . . 5531 1 83 . 1 1 11 11 1MG H1' H 1 5.897 . . 1 . . . . . . . . 5531 1 84 . 1 1 12 12 A H8 H 1 8.128 . . 1 . . . . . . . . 5531 1 85 . 1 1 12 12 A H2 H 1 8.128 . . 1 . . . . . . . . 5531 1 86 . 1 1 12 12 A H4' H 1 4.524 . . 1 . . . . . . . . 5531 1 87 . 1 1 12 12 A H3' H 1 4.466 . . 1 . . . . . . . . 5531 1 88 . 1 1 12 12 A H2' H 1 4.647 . . 1 . . . . . . . . 5531 1 89 . 1 1 12 12 A H1' H 1 5.558 . . 1 . . . . . . . . 5531 1 90 . 1 1 13 13 U H3 H 1 14.58 . . 1 . . . . . . . . 5531 1 91 . 1 1 13 13 U H6 H 1 7.671 . . 1 . . . . . . . . 5531 1 92 . 1 1 13 13 U H2' H 1 4.362 . . 1 . . . . . . . . 5531 1 93 . 1 1 13 13 U H3' H 1 4.443 . . 1 . . . . . . . . 5531 1 94 . 1 1 13 13 U H5 H 1 5.345 . . 1 . . . . . . . . 5531 1 95 . 1 1 13 13 U H1' H 1 5.393 . . 1 . . . . . . . . 5531 1 96 . 1 1 14 14 5MC HN41 H 1 6.74 . . 1 . . . . . . . . 5531 1 97 . 1 1 14 14 5MC HN42 H 1 8.47 . . 1 . . . . . . . . 5531 1 98 . 1 1 14 14 5MC H2' H 1 4.270 . . 1 . . . . . . . . 5531 1 99 . 1 1 14 14 5MC H6 H 1 7.788 . . 1 . . . . . . . . 5531 1 100 . 1 1 14 14 5MC H3' H 1 4.533 . . 1 . . . . . . . . 5531 1 101 . 1 1 14 14 5MC H1' H 1 5.603 . . 1 . . . . . . . . 5531 1 102 . 1 1 14 14 5MC HM51 H 1 1.683 . . 2 . . . . . . . . 5531 1 103 . 1 1 15 15 U H3 H 1 13.33 . . 1 . . . . . . . . 5531 1 104 . 1 1 15 15 U H6 H 1 7.801 . . 1 . . . . . . . . 5531 1 105 . 1 1 15 15 U H4' H 1 4.423 . . 1 . . . . . . . . 5531 1 106 . 1 1 15 15 U H3' H 1 4.626 . . 1 . . . . . . . . 5531 1 107 . 1 1 15 15 U H2' H 1 4.599 . . 1 . . . . . . . . 5531 1 108 . 1 1 15 15 U H1' H 1 5.514 . . 1 . . . . . . . . 5531 1 109 . 1 1 15 15 U H5 H 1 5.309 . . 1 . . . . . . . . 5531 1 110 . 1 1 16 16 G H1 H 1 12.39 . . 1 . . . . . . . . 5531 1 111 . 1 1 16 16 G H21 H 1 5.93 . . 1 . . . . . . . . 5531 1 112 . 1 1 16 16 G H22 H 1 7.99 . . 1 . . . . . . . . 5531 1 113 . 1 1 16 16 G H2' H 1 4.506 . . 1 . . . . . . . . 5531 1 114 . 1 1 16 16 G H3' H 1 4.539 . . 1 . . . . . . . . 5531 1 115 . 1 1 16 16 G H8 H 1 7.674 . . 1 . . . . . . . . 5531 1 116 . 1 1 16 16 G H1' H 1 5.747 . . 1 . . . . . . . . 5531 1 117 . 1 1 17 17 G H1 H 1 13.12 . . 1 . . . . . . . . 5531 1 118 . 1 1 17 17 G H2' H 1 4.038 . . 1 . . . . . . . . 5531 1 119 . 1 1 17 17 G H8 H 1 7.369 . . 1 . . . . . . . . 5531 1 120 . 1 1 17 17 G H3' H 1 4.206 . . 1 . . . . . . . . 5531 1 121 . 1 1 17 17 G H1' H 1 5.774 . . 1 . . . . . . . . 5531 1 stop_ save_