data_P69 # _chem_comp.id P69 _chem_comp.name "(2S)-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-27 _chem_comp.pdbx_modified_date 2017-09-29 _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 318.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P69 _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 5X72 _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 P69 FAX F1 F 0 1 N N N -11.545 15.278 127.337 -2.182 2.008 1.550 FAX P69 1 P69 CAS C1 C 0 1 Y N N -11.259 14.157 128.075 -1.422 2.314 0.476 CAS P69 2 P69 CAT C2 C 0 1 Y N N -10.884 12.997 127.399 -1.752 3.399 -0.320 CAT P69 3 P69 CAU C3 C 0 1 Y N N -10.570 11.852 128.109 -0.974 3.712 -1.418 CAU P69 4 P69 CAV C4 C 0 1 Y N N -10.650 11.860 129.498 0.133 2.942 -1.724 CAV P69 5 P69 CAW C5 C 0 1 Y N N -11.007 13.015 130.170 0.463 1.859 -0.931 CAW P69 6 P69 CAL C6 C 0 1 Y N N -11.336 14.195 129.474 -0.310 1.548 0.172 CAL P69 7 P69 CAH C7 C 0 1 N N S -11.690 15.431 130.142 0.054 0.371 1.040 CAH P69 8 P69 NAG N1 N 0 1 N N N -13.114 15.953 129.994 -1.172 -0.255 1.548 NAG P69 9 P69 CAE C8 C 0 1 Y N N -14.114 15.157 130.569 -1.913 -1.066 0.695 CAE P69 10 P69 CAD C9 C 0 1 Y N N -15.367 15.086 130.009 -3.283 -1.212 0.836 CAD P69 11 P69 CAC C10 C 0 1 Y N N -16.354 14.267 130.559 -3.975 -2.037 -0.030 CAC P69 12 P69 CAB C11 C 0 1 Y N N -16.043 13.520 131.662 -3.309 -2.719 -1.037 CAB P69 13 P69 CAA C12 C 0 1 Y N N -14.765 13.577 132.210 -1.946 -2.581 -1.193 CAA P69 14 P69 CAF C13 C 0 1 Y N N -13.770 14.348 131.634 -1.236 -1.749 -0.330 CAF P69 15 P69 CAJ C14 C 0 1 N N N -12.541 14.567 132.225 0.217 -1.549 -0.471 CAJ P69 16 P69 OAM O1 O 0 1 N N N -12.478 14.541 133.443 0.860 -2.244 -1.235 OAM P69 17 P69 NAI N2 N 0 1 N N N -11.542 15.232 131.610 0.827 -0.590 0.254 NAI P69 18 P69 CAK C15 C 0 1 Y N N -10.472 15.747 132.249 2.224 -0.513 0.253 CAK P69 19 P69 CAN C16 C 0 1 Y N N -9.228 15.824 131.627 2.926 -0.599 1.448 CAN P69 20 P69 CAO C17 C 0 1 Y N N -8.159 16.443 132.293 4.305 -0.523 1.444 CAO P69 21 P69 CAP C18 C 0 1 Y N N -8.314 16.976 133.591 4.986 -0.360 0.252 CAP P69 22 P69 CAQ C19 C 0 1 Y N N -9.564 16.927 134.197 4.290 -0.272 -0.939 CAQ P69 23 P69 CAR C20 C 0 1 Y N N -10.625 16.335 133.514 2.911 -0.354 -0.943 CAR P69 24 P69 H1 H1 H 0 1 N N N -10.839 12.992 126.320 -2.617 4.000 -0.082 H1 P69 25 P69 H2 H2 H 0 1 N N N -10.264 10.957 127.588 -1.231 4.557 -2.039 H2 P69 26 P69 H3 H3 H 0 1 N N N -10.432 10.960 130.054 0.740 3.186 -2.583 H3 P69 27 P69 H4 H4 H 0 1 N N N -11.034 13.012 131.250 1.328 1.258 -1.171 H4 P69 28 P69 H5 H5 H 0 1 N N N -10.998 16.225 129.823 0.656 0.715 1.882 H5 P69 29 P69 H6 H6 H 0 1 N N N -13.156 16.856 130.421 -1.460 -0.107 2.462 H6 P69 30 P69 H7 H7 H 0 1 N N N -15.591 15.673 129.130 -3.807 -0.684 1.618 H7 P69 31 P69 H8 H8 H 0 1 N N N -17.341 14.224 130.124 -5.043 -2.151 0.079 H8 P69 32 P69 H9 H9 H 0 1 N N N -16.792 12.884 132.109 -3.862 -3.364 -1.704 H9 P69 33 P69 H10 H10 H 0 1 N N N -14.545 13.009 133.102 -1.432 -3.115 -1.979 H10 P69 34 P69 H11 H11 H 0 1 N N N -9.087 15.410 130.639 2.394 -0.726 2.380 H11 P69 35 P69 H12 H12 H 0 1 N N N -7.199 16.513 131.803 4.851 -0.590 2.373 H12 P69 36 P69 H13 H13 H 0 1 N N N -7.473 17.416 134.106 6.065 -0.300 0.252 H13 P69 37 P69 H14 H14 H 0 1 N N N -9.711 17.342 135.183 4.825 -0.144 -1.869 H14 P69 38 P69 H15 H15 H 0 1 N N N -11.601 16.329 133.976 2.368 -0.291 -1.875 H15 P69 39 # 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 P69 FAX CAS SING N N 1 P69 CAT CAS SING Y N 2 P69 CAT CAU DOUB Y N 3 P69 CAS CAL DOUB Y N 4 P69 CAU CAV SING Y N 5 P69 CAL CAH SING N N 6 P69 CAL CAW SING Y N 7 P69 CAV CAW DOUB Y N 8 P69 NAG CAH SING N N 9 P69 NAG CAE SING N N 10 P69 CAD CAC DOUB Y N 11 P69 CAD CAE SING Y N 12 P69 CAH NAI SING N N 13 P69 CAC CAB SING Y N 14 P69 CAE CAF DOUB Y N 15 P69 NAI CAJ SING N N 16 P69 NAI CAK SING N N 17 P69 CAN CAK DOUB Y N 18 P69 CAN CAO SING Y N 19 P69 CAF CAA SING Y N 20 P69 CAF CAJ SING N N 21 P69 CAB CAA DOUB Y N 22 P69 CAJ OAM DOUB N N 23 P69 CAK CAR SING Y N 24 P69 CAO CAP DOUB Y N 25 P69 CAR CAQ DOUB Y N 26 P69 CAP CAQ SING Y N 27 P69 CAT H1 SING N N 28 P69 CAU H2 SING N N 29 P69 CAV H3 SING N N 30 P69 CAW H4 SING N N 31 P69 CAH H5 SING N N 32 P69 NAG H6 SING N N 33 P69 CAD H7 SING N N 34 P69 CAC H8 SING N N 35 P69 CAB H9 SING N N 36 P69 CAA H10 SING N N 37 P69 CAN H11 SING N N 38 P69 CAO H12 SING N N 39 P69 CAP H13 SING N N 40 P69 CAQ H14 SING N N 41 P69 CAR H15 SING N N 42 # 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 P69 InChI InChI 1.03 "InChI=1S/C20H15FN2O/c21-17-12-6-4-10-15(17)19-22-18-13-7-5-11-16(18)20(24)23(19)14-8-2-1-3-9-14/h1-13,19,22H/t19-/m0/s1" P69 InChIKey InChI 1.03 UMMDFHVNOCVOCD-IBGZPJMESA-N P69 SMILES_CANONICAL CACTVS 3.385 "Fc1ccccc1[C@H]2Nc3ccccc3C(=O)N2c4ccccc4" P69 SMILES CACTVS 3.385 "Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2c4ccccc4" P69 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)N2[C@H](Nc3ccccc3C2=O)c4ccccc4F" P69 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)N2C(Nc3ccccc3C2=O)c4ccccc4F" # 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 P69 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-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 P69 "Create component" 2017-02-27 PDBJ P69 "Initial release" 2017-10-04 RCSB #