data_91F # _chem_comp.id 91F _chem_comp.name "2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 N2 O S" _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 2014-09-05 _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 268.334 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 91F _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 4BUA _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 91F O O O 0 1 N N N -8.085 41.127 -14.285 -2.883 -2.761 0.002 O 91F 1 91F C14 C14 C 0 1 N N N -8.678 41.892 -15.077 -2.427 -1.632 0.001 C14 91F 2 91F N1 N1 N 0 1 N N N -8.469 41.864 -16.408 -1.091 -1.415 0.001 N1 91F 3 91F C7 C7 C 0 1 N N N -9.160 42.676 -17.257 -0.597 -0.138 0.001 C7 91F 4 91F C4 C4 C 0 1 Y N N -8.873 42.656 -18.708 0.867 0.049 0.000 C4 91F 5 91F C5 C5 C 0 1 Y N N -7.702 42.035 -19.151 1.407 1.339 -0.000 C5 91F 6 91F C6 C6 C 0 1 Y N N -7.385 42.030 -20.503 2.773 1.511 -0.001 C6 91F 7 91F C1 C1 C 0 1 Y N N -8.225 42.650 -21.417 3.616 0.402 -0.001 C1 91F 8 91F S S S 0 1 N N N -7.818 42.631 -23.097 5.363 0.627 -0.001 S 91F 9 91F C C C 0 1 N N N -6.136 43.002 -23.182 5.993 -1.074 -0.001 C 91F 10 91F C2 C2 C 0 1 Y N N -9.368 43.287 -20.986 3.080 -0.883 0.000 C2 91F 11 91F C3 C3 C 0 1 Y N N -9.685 43.321 -19.614 1.715 -1.061 0.005 C3 91F 12 91F N N N 0 1 N N N -10.043 43.614 -16.848 -1.363 0.924 0.001 N 91F 13 91F C8 C8 C 0 1 Y N N -10.352 43.732 -15.527 -2.707 0.827 0.001 C8 91F 14 91F C13 C13 C 0 1 Y N N -9.624 42.916 -14.552 -3.306 -0.454 -0.005 C13 91F 15 91F C9 C9 C 0 1 Y N N -11.296 44.671 -15.080 -3.521 1.963 0.002 C9 91F 16 91F C10 C10 C 0 1 Y N N -11.490 44.803 -13.696 -4.890 1.821 0.002 C10 91F 17 91F C11 C11 C 0 1 Y N N -10.813 43.995 -12.766 -5.475 0.561 0.003 C11 91F 18 91F C12 C12 C 0 1 Y N N -9.886 43.050 -13.190 -4.694 -0.574 -0.010 C12 91F 19 91F H1 H1 H 0 1 N N N -7.790 41.232 -16.782 -0.480 -2.168 0.001 H1 91F 20 91F H5 H5 H 0 1 N N N -7.043 41.558 -18.441 0.754 2.199 -0.000 H5 91F 21 91F H3 H3 H 0 1 N N N -10.555 43.861 -19.270 1.301 -2.058 0.010 H3 91F 22 91F H6 H6 H 0 1 N N N -6.483 41.543 -20.844 3.191 2.507 -0.001 H6 91F 23 91F H2 H2 H 0 1 N N N -10.023 43.762 -21.702 3.736 -1.741 0.000 H2 91F 24 91F HC1 HC1 H 0 1 N N N -5.813 43.005 -24.234 5.637 -1.594 -0.891 HC1 91F 25 91F HC2 HC2 H 0 1 N N N -5.957 43.993 -22.740 7.083 -1.058 -0.001 HC2 91F 26 91F HC3 HC3 H 0 1 N N N -5.565 42.244 -22.626 5.638 -1.594 0.889 HC3 91F 27 91F H9 H9 H 0 1 N N N -11.856 45.273 -15.780 -3.078 2.948 0.002 H9 91F 28 91F H12 H12 H 0 1 N N N -9.374 42.426 -12.472 -5.155 -1.551 -0.010 H12 91F 29 91F H10 H10 H 0 1 N N N -12.182 45.549 -13.334 -5.518 2.700 0.002 H10 91F 30 91F H11 H11 H 0 1 N N N -11.015 44.110 -11.711 -6.551 0.471 0.004 H11 91F 31 # 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 91F O C14 DOUB N N 1 91F C14 N1 SING N N 2 91F C14 C13 SING N N 3 91F N1 C7 SING N N 4 91F C7 C4 SING N N 5 91F C7 N DOUB N N 6 91F C4 C5 SING Y N 7 91F C4 C3 DOUB Y N 8 91F C5 C6 DOUB Y N 9 91F C6 C1 SING Y N 10 91F C1 S SING N N 11 91F C1 C2 DOUB Y N 12 91F S C SING N N 13 91F C2 C3 SING Y N 14 91F N C8 SING N N 15 91F C8 C13 SING Y N 16 91F C8 C9 DOUB Y N 17 91F C13 C12 DOUB Y N 18 91F C9 C10 SING Y N 19 91F C10 C11 DOUB Y N 20 91F C11 C12 SING Y N 21 91F N1 H1 SING N N 22 91F C5 H5 SING N N 23 91F C3 H3 SING N N 24 91F C6 H6 SING N N 25 91F C2 H2 SING N N 26 91F C HC1 SING N N 27 91F C HC2 SING N N 28 91F C HC3 SING N N 29 91F C9 H9 SING N N 30 91F C12 H12 SING N N 31 91F C10 H10 SING N N 32 91F C11 H11 SING N N 33 # 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 91F SMILES ACDLabs 12.01 "O=C2c3ccccc3N=C(c1ccc(SC)cc1)N2" 91F InChI InChI 1.03 "InChI=1S/C15H12N2OS/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)" 91F InChIKey InChI 1.03 RINHPBSTNZTFJF-UHFFFAOYSA-N 91F SMILES_CANONICAL CACTVS 3.385 "CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2" 91F SMILES CACTVS 3.385 "CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2" 91F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2" 91F SMILES "OpenEye OEToolkits" 1.9.2 "CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2" # 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 91F "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-(methylsulfanyl)phenyl]quinazolin-4(3H)-one" 91F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-methylsulfanylphenyl)-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 91F "Create component" 2013-06-20 EBI 91F "Initial release" 2013-10-30 RCSB 91F "Modify descriptor" 2014-09-05 RCSB #