data_S60 # _chem_comp.id S60 _chem_comp.name "6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-methyl-lin-Benzoguanine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-31 _chem_comp.pdbx_modified_date 2020-06-17 _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 215.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S60 _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 3C2Y _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 S60 C2 C2 C 0 1 N N N 15.588 16.458 23.238 -3.107 0.782 -0.001 C2 S60 1 S60 N11 N11 N 0 1 N N N 14.606 16.143 24.076 -4.277 1.500 -0.001 N11 S60 2 S60 N3 N3 N 0 1 N N N 15.392 16.367 21.975 -1.974 1.436 -0.001 N3 S60 3 S60 C4 C4 C 0 1 Y N N 16.335 16.666 21.039 -0.780 0.789 -0.001 C4 S60 4 S60 C10 C10 C 0 1 Y N N 16.073 16.551 19.672 0.419 1.491 -0.000 C10 S60 5 S60 C9 C9 C 0 1 Y N N 17.102 16.881 18.789 1.626 0.794 0.000 C9 S60 6 S60 N14 N14 N 0 1 Y N N 17.183 16.882 17.448 2.925 1.190 0.000 N14 S60 7 S60 C13 C13 C 0 1 Y N N 18.338 17.265 17.079 3.703 0.147 0.000 C13 S60 8 S60 C15 C15 C 0 1 N N N 18.766 17.379 15.630 5.209 0.196 0.000 C15 S60 9 S60 N12 N12 N 0 1 Y N N 19.099 17.542 18.103 2.963 -0.993 -0.000 N12 S60 10 S60 C8 C8 C 0 1 Y N N 18.348 17.311 19.216 1.630 -0.617 -0.000 C8 S60 11 S60 C7 C7 C 0 1 Y N N 18.626 17.431 20.572 0.441 -1.321 -0.000 C7 S60 12 S60 C5 C5 C 0 1 Y N N 17.598 17.101 21.458 -0.766 -0.628 -0.001 C5 S60 13 S60 C6 C6 C 0 1 N N N 17.765 17.188 22.961 -2.056 -1.333 -0.001 C6 S60 14 S60 O16 O16 O 0 1 N N N 18.837 17.630 23.351 -2.110 -2.549 -0.001 O16 S60 15 S60 N1 N1 N 0 1 N N N 16.757 16.862 23.726 -3.181 -0.581 0.004 N1 S60 16 S60 HN11 HN11 H 0 0 N N N 13.785 15.856 23.582 -4.251 2.470 -0.001 HN11 S60 17 S60 HN1A HN1A H 0 0 N N N 14.678 16.187 25.072 -5.130 1.038 -0.001 HN1A S60 18 S60 H10 H10 H 0 1 N N N 15.110 16.219 19.312 0.416 2.571 -0.000 H10 S60 19 S60 H15 H15 H 0 1 N N N 17.875 17.407 14.985 5.573 0.207 1.028 H15 S60 20 S60 H15A H15A H 0 0 N N N 19.348 18.302 15.491 5.601 -0.682 -0.513 H15A S60 21 S60 H15B H15B H 0 0 N N N 19.386 16.511 15.362 5.544 1.097 -0.514 H15B S60 22 S60 HN12 HN12 H 0 0 N N N 20.046 17.861 18.076 3.304 -1.901 -0.000 HN12 S60 23 S60 H7 H7 H 0 1 N N N 19.591 17.764 20.924 0.448 -2.401 -0.001 H7 S60 24 S60 HN1 HN1 H 0 1 N N N 16.869 16.919 24.718 -4.048 -1.016 0.008 HN1 S60 25 # # 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 S60 C2 N11 SING N N 1 S60 C2 N3 DOUB N N 2 S60 C2 N1 SING N N 3 S60 N3 C4 SING N N 4 S60 C4 C10 DOUB Y N 5 S60 C4 C5 SING Y N 6 S60 C10 C9 SING Y N 7 S60 C9 N14 SING Y N 8 S60 C9 C8 DOUB Y N 9 S60 N14 C13 DOUB Y N 10 S60 C13 C15 SING N N 11 S60 C13 N12 SING Y N 12 S60 N12 C8 SING Y N 13 S60 C8 C7 SING Y N 14 S60 C7 C5 DOUB Y N 15 S60 C5 C6 SING N N 16 S60 C6 O16 DOUB N N 17 S60 C6 N1 SING N N 18 S60 N11 HN11 SING N N 19 S60 N11 HN1A SING N N 20 S60 C10 H10 SING N N 21 S60 C15 H15 SING N N 22 S60 C15 H15A SING N N 23 S60 C15 H15B SING N N 24 S60 N12 HN12 SING N N 25 S60 C7 H7 SING N N 26 S60 N1 HN1 SING N N 27 # # 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 S60 SMILES ACDLabs 10.04 "O=C1c3c(N=C(N)N1)cc2nc(nc2c3)C" S60 SMILES_CANONICAL CACTVS 3.341 "Cc1[nH]c2cc3C(=O)NC(=Nc3cc2n1)N" S60 SMILES CACTVS 3.341 "Cc1[nH]c2cc3C(=O)NC(=Nc3cc2n1)N" S60 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1[nH]c2cc3c(cc2n1)N=C(NC3=O)N" S60 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1[nH]c2cc3c(cc2n1)N=C(NC3=O)N" S60 InChI InChI 1.03 "InChI=1S/C10H9N5O/c1-4-12-7-2-5-6(3-8(7)13-4)14-10(11)15-9(5)16/h2-3H,1H3,(H,12,13)(H3,11,14,15,16)" S60 InChIKey InChI 1.03 PLJNUNPYZVVIRA-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 S60 "SYSTEMATIC NAME" ACDLabs 10.04 "6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" S60 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-amino-2-methyl-1,7-dihydropyrimido[6,5-f]benzimidazol-8-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S60 "Create component" 2008-01-31 PDBJ S60 "Modify aromatic_flag" 2011-06-04 RCSB S60 "Modify descriptor" 2011-06-04 RCSB S60 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id S60 _pdbx_chem_comp_synonyms.name 2-methyl-lin-Benzoguanine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##