data_6GO # _chem_comp.id 6GO _chem_comp.name 6-O-methylguanine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 6-methoxy-7H-purin-2-amine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-30 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 165.153 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6GO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3FO6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 6GO C6A C6A C 0 1 N N N 12.927 8.287 8.393 2.627 -2.096 -0.002 C6A 6GO 1 6GO O6 O6 O 0 1 N N N 12.537 9.066 7.257 1.202 -1.994 0.002 O6 6GO 2 6GO C6 C6 C 0 1 Y N N 12.030 10.272 7.636 0.674 -0.746 0.003 C6 6GO 3 6GO N1 N1 N 0 1 Y N N 11.987 10.647 8.923 1.463 0.323 -0.000 N1 6GO 4 6GO C5 C5 C 0 1 Y N N 11.576 11.149 6.656 -0.707 -0.558 0.001 C5 6GO 5 6GO N7 N7 N 0 1 Y N N 11.432 11.059 5.343 -1.809 -1.390 -0.002 N7 6GO 6 6GO C8 C8 C 0 1 Y N N 10.892 12.208 4.915 -2.905 -0.600 -0.003 C8 6GO 7 6GO N9 N9 N 0 1 Y N N 10.694 13.014 5.941 -2.553 0.656 -0.001 N9 6GO 8 6GO C4 C4 C 0 1 Y N N 11.107 12.396 7.056 -1.211 0.754 0.002 C4 6GO 9 6GO N3 N3 N 0 1 Y N N 11.095 12.726 8.348 -0.347 1.774 0.004 N3 6GO 10 6GO C2 C2 C 0 1 Y N N 11.521 11.859 9.280 0.955 1.549 0.000 C2 6GO 11 6GO N2 N2 N 0 1 N N N 11.399 12.167 10.569 1.821 2.631 -0.003 N2 6GO 12 6GO H6A H6A H 0 1 N N N 13.027 7.232 8.098 3.023 -1.610 -0.893 H6A 6GO 13 6GO H6AA H6AA H 0 0 N N N 13.891 8.654 8.775 3.029 -1.609 0.886 H6AA 6GO 14 6GO H6AB H6AB H 0 0 N N N 12.162 8.377 9.179 2.916 -3.147 -0.002 H6AB 6GO 15 6GO H8 H8 H 0 1 N N N 10.655 12.439 3.887 -3.925 -0.956 -0.005 H8 6GO 16 6GO HN2 HN2 H 0 1 N N N 11.368 11.327 11.111 2.780 2.486 -0.006 HN2 6GO 17 6GO HN2A HN2A H 0 0 N N N 12.182 12.720 10.855 1.468 3.535 -0.003 HN2A 6GO 18 6GO HN7 HN7 H 0 1 N N N 11.681 10.275 4.774 -1.798 -2.360 -0.003 HN7 6GO 19 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 6GO O6 C6A SING N N 1 6GO C6A H6A SING N N 2 6GO C6A H6AA SING N N 3 6GO C6A H6AB SING N N 4 6GO O6 C6 SING N N 5 6GO C5 C6 DOUB Y N 6 6GO C6 N1 SING Y N 7 6GO N1 C2 DOUB Y N 8 6GO N7 C5 SING Y N 9 6GO C5 C4 SING Y N 10 6GO C8 N7 SING Y N 11 6GO C8 N9 DOUB Y N 12 6GO C8 H8 SING N N 13 6GO N9 C4 SING Y N 14 6GO C4 N3 DOUB Y N 15 6GO N3 C2 SING Y N 16 6GO C2 N2 SING N N 17 6GO N2 HN2 SING N N 18 6GO N2 HN2A SING N N 19 6GO N7 HN7 SING N N 20 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 6GO SMILES ACDLabs 10.04 "n1c(OC)c2c(nc1N)ncn2" 6GO SMILES_CANONICAL CACTVS 3.341 "COc1nc(N)nc2nc[nH]c12" 6GO SMILES CACTVS 3.341 "COc1nc(N)nc2nc[nH]c12" 6GO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1c2c(nc[nH]2)nc(n1)N" 6GO SMILES "OpenEye OEToolkits" 1.5.0 "COc1c2c(nc[nH]2)nc(n1)N" 6GO InChI InChI 1.03 "InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)" 6GO InChIKey InChI 1.03 BXJHWYVXLGLDMZ-UHFFFAOYSA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 6GO "SYSTEMATIC NAME" ACDLabs 10.04 6-methoxy-7H-purin-2-amine 6GO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-methoxy-7H-purin-2-amine # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6GO "Create component" 2008-12-30 RCSB 6GO "Modify aromatic_flag" 2011-06-04 RCSB 6GO "Modify descriptor" 2011-06-04 RCSB 6GO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6GO _pdbx_chem_comp_synonyms.name 6-methoxy-7H-purin-2-amine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##