data_RGK # _chem_comp.id RGK _chem_comp.name "2-(4-aminophenyl)-3,4-dihydroquinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-20 _chem_comp.pdbx_modified_date 2013-10-25 _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 237.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RGK _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 4au6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 RGK C C C 0 1 Y N N -53.933 -42.692 21.482 -4.388 0.268 -0.001 C RGK 1 RGK N N N 0 1 N N N -53.661 -42.711 22.808 -5.773 0.411 -0.001 N RGK 2 RGK O O O 0 1 N N N -53.630 -41.082 14.366 2.186 -2.735 -0.000 O RGK 3 RGK C1 C1 C 0 1 Y N N -55.087 -43.261 21.001 -3.573 1.396 -0.000 C1 RGK 4 RGK N1 N1 N 0 1 N N N -55.670 -43.508 16.851 0.576 0.911 -0.001 N1 RGK 5 RGK C2 C2 C 0 1 Y N N -55.369 -43.238 19.636 -2.203 1.257 0.000 C2 RGK 6 RGK N2 N2 N 0 1 N N N -54.071 -41.827 16.434 0.362 -1.434 -0.001 N2 RGK 7 RGK C3 C3 C 0 1 Y N N -54.516 -42.589 18.754 -1.632 -0.018 -0.000 C3 RGK 8 RGK C4 C4 C 0 1 Y N N -53.327 -42.020 19.245 -2.453 -1.149 -0.001 C4 RGK 9 RGK C5 C5 C 0 1 Y N N -53.065 -42.067 20.619 -3.822 -1.003 0.005 C5 RGK 10 RGK C6 C6 C 0 1 N N N -54.771 -42.608 17.301 -0.164 -0.170 -0.001 C6 RGK 11 RGK C7 C7 C 0 1 Y N N -55.940 -43.673 15.542 1.922 0.847 -0.000 C7 RGK 12 RGK C8 C8 C 0 1 Y N N -56.878 -44.611 15.101 2.709 2.002 0.000 C8 RGK 13 RGK C9 C9 C 0 1 Y N N -57.065 -44.748 13.758 4.081 1.894 0.001 C9 RGK 14 RGK C10 C10 C 0 1 Y N N -56.366 -44.003 12.806 4.696 0.649 0.001 C10 RGK 15 RGK C11 C11 C 0 1 Y N N -55.446 -43.038 13.196 3.943 -0.505 -0.000 C11 RGK 16 RGK C12 C12 C 0 1 Y N N -55.221 -42.856 14.551 2.553 -0.419 -0.000 C12 RGK 17 RGK C13 C13 C 0 1 N N N -54.275 -41.852 15.110 1.702 -1.618 -0.001 C13 RGK 18 RGK HN HN H 0 1 N N N -52.787 -42.255 22.976 -6.169 1.297 -0.001 HN RGK 19 RGK HNA HNA H 0 1 N N N -54.386 -42.234 23.304 -6.342 -0.374 -0.001 HNA RGK 20 RGK H1 H1 H 0 1 N N N -55.780 -43.729 21.684 -4.016 2.381 -0.000 H1 RGK 21 RGK H2 H2 H 0 1 N N N -56.256 -43.728 19.263 -1.571 2.133 0.000 H2 RGK 22 RGK HN2 HN2 H 0 1 N N N -53.376 -41.209 16.800 -0.231 -2.202 -0.001 HN2 RGK 23 RGK H4 H4 H 0 1 N N N -52.625 -41.553 18.570 -2.014 -2.135 -0.001 H4 RGK 24 RGK H5 H5 H 0 1 N N N -52.169 -41.606 21.006 -4.457 -1.877 0.009 H5 RGK 25 RGK H8 H8 H 0 1 N N N -57.438 -45.210 15.804 2.241 2.976 -0.000 H8 RGK 26 RGK H9 H9 H 0 1 N N N -57.791 -45.469 13.412 4.686 2.788 0.001 H9 RGK 27 RGK H10 H10 H 0 1 N N N -56.543 -44.179 11.755 5.774 0.585 0.001 H10 RGK 28 RGK H11 H11 H 0 1 N N N -54.920 -42.445 12.462 4.428 -1.470 -0.000 H11 RGK 29 # 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 RGK C N SING N N 1 RGK C C1 DOUB Y N 2 RGK C C5 SING Y N 3 RGK O C13 DOUB N N 4 RGK C1 C2 SING Y N 5 RGK N1 C6 DOUB N N 6 RGK N1 C7 SING N N 7 RGK C2 C3 DOUB Y N 8 RGK N2 C6 SING N N 9 RGK N2 C13 SING N N 10 RGK C3 C4 SING Y N 11 RGK C3 C6 SING N N 12 RGK C4 C5 DOUB Y N 13 RGK C7 C8 DOUB Y N 14 RGK C7 C12 SING Y N 15 RGK C8 C9 SING Y N 16 RGK C9 C10 DOUB Y N 17 RGK C10 C11 SING Y N 18 RGK C11 C12 DOUB Y N 19 RGK C12 C13 SING N N 20 RGK N HN SING N N 21 RGK N HNA SING N N 22 RGK C1 H1 SING N N 23 RGK C2 H2 SING N N 24 RGK N2 HN2 SING N N 25 RGK C4 H4 SING N N 26 RGK C5 H5 SING N N 27 RGK C8 H8 SING N N 28 RGK C9 H9 SING N N 29 RGK C10 H10 SING N N 30 RGK C11 H11 SING N N 31 # 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 RGK SMILES ACDLabs 12.01 "O=C2c3ccccc3N=C(c1ccc(N)cc1)N2" RGK InChI InChI 1.03 "InChI=1S/C14H11N3O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,15H2,(H,16,17,18)" RGK InChIKey InChI 1.03 PHQBXCTZDRMXMX-UHFFFAOYSA-N RGK SMILES_CANONICAL CACTVS 3.370 "Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2" RGK SMILES CACTVS 3.370 "Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2" RGK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N" RGK SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)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 RGK "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-aminophenyl)quinazolin-4(3H)-one" RGK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-aminophenyl)-3H-quinazolin-4-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 RGK "Create component" 2013-06-20 EBI RGK "Initial release" 2013-10-30 RCSB #