data_P59 # _chem_comp.id P59 _chem_comp.name "(2R)-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 P59 _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 P59 FAX F1 F 0 1 N N N -19.277 17.726 131.586 -1.699 -1.177 0.824 FAX P59 1 P59 CAS C1 C 0 1 Y N N -19.752 16.729 130.955 -0.636 -1.974 0.575 CAS P59 2 P59 CAT C2 C 0 1 Y N N -20.305 15.662 131.653 -0.456 -3.137 1.305 CAT P59 3 P59 CAU C3 C 0 1 Y N N -20.805 14.551 130.997 0.631 -3.951 1.049 CAU P59 4 P59 CAV C4 C 0 1 Y N N -20.772 14.540 129.603 1.538 -3.604 0.065 CAV P59 5 P59 CAW C5 C 0 1 Y N N -20.188 15.611 128.891 1.359 -2.443 -0.664 CAW P59 6 P59 CAL C6 C 0 1 Y N N -19.691 16.745 129.568 0.270 -1.631 -0.414 CAL P59 7 P59 CAH C7 C 0 1 N N R -19.097 17.872 128.953 0.075 -0.365 -1.208 CAH P59 8 P59 NAG N1 N 0 1 N N N -20.025 19.036 128.928 1.372 0.092 -1.719 NAG P59 9 P59 CAE C8 C 0 1 Y N N -20.945 19.131 127.899 2.250 0.726 -0.847 CAE P59 10 P59 CAD C9 C 0 1 Y N N -22.041 19.951 128.048 3.621 0.678 -1.029 CAD P59 11 P59 CAC C10 C 0 1 Y N N -22.985 20.074 127.024 4.453 1.336 -0.144 CAC P59 12 P59 CAB C11 C 0 1 Y N N -22.777 19.369 125.863 3.925 2.047 0.923 CAB P59 13 P59 CAA C12 C 0 1 Y N N -21.659 18.529 125.705 2.562 2.104 1.120 CAA P59 14 P59 CAF C13 C 0 1 Y N N -20.758 18.379 126.740 1.711 1.439 0.239 CAF P59 15 P59 CAJ C14 C 0 1 N N N -19.579 17.649 126.567 0.248 1.468 0.406 CAJ P59 16 P59 OAM O1 O 0 1 N N N -19.175 17.344 125.429 -0.262 2.216 1.219 OAM P59 17 P59 NAI N2 N 0 1 N N N -18.713 17.495 127.578 -0.518 0.660 -0.349 NAI P59 18 P59 CAK C15 C 0 1 Y N N -17.467 17.059 127.333 -1.909 0.801 -0.314 CAK P59 19 P59 CAN C16 C 0 1 Y N N -16.514 18.057 127.055 -2.484 1.860 0.377 CAN P59 20 P59 CAO C17 C 0 1 Y N N -15.185 17.761 126.816 -3.858 1.996 0.410 CAO P59 21 P59 CAP C18 C 0 1 Y N N -14.785 16.441 126.795 -4.661 1.080 -0.245 CAP P59 22 P59 CAQ C19 C 0 1 Y N N -15.720 15.425 127.030 -4.091 0.025 -0.934 CAQ P59 23 P59 CAR C20 C 0 1 Y N N -17.073 15.733 127.305 -2.718 -0.114 -0.975 CAR P59 24 P59 H1 H1 H 0 1 N N N -20.345 15.701 132.732 -1.164 -3.407 2.074 H1 P59 25 P59 H2 H2 H 0 1 N N N -21.210 13.716 131.549 0.772 -4.858 1.618 H2 P59 26 P59 H3 H3 H 0 1 N N N -21.196 13.706 129.064 2.388 -4.241 -0.134 H3 P59 27 P59 H4 H4 H 0 1 N N N -20.121 15.561 127.814 2.066 -2.176 -1.435 H4 P59 28 P59 H5 H5 H 0 1 N N N -18.191 18.159 129.507 -0.593 -0.564 -2.046 H5 P59 29 P59 H6 H6 H 0 1 N N N -19.461 19.861 128.896 1.613 -0.045 -2.649 H6 P59 30 P59 H7 H7 H 0 1 N N N -22.173 20.505 128.966 4.039 0.127 -1.859 H7 P59 31 P59 H8 H8 H 0 1 N N N -23.853 20.705 127.142 5.523 1.297 -0.285 H8 P59 32 P59 H9 H9 H 0 1 N N N -23.487 19.462 125.054 4.587 2.560 1.604 H9 P59 33 P59 H10 H10 H 0 1 N N N -21.506 18.002 124.775 2.155 2.659 1.952 H10 P59 34 P59 H11 H11 H 0 1 N N N -16.832 19.089 127.028 -1.857 2.575 0.890 H11 P59 35 P59 H12 H12 H 0 1 N N N -14.470 18.552 126.648 -4.306 2.819 0.947 H12 P59 36 P59 H13 H13 H 0 1 N N N -13.753 16.191 126.598 -5.735 1.189 -0.218 H13 P59 37 P59 H14 H14 H 0 1 N N N -15.404 14.393 127.001 -4.721 -0.689 -1.444 H14 P59 38 P59 H15 H15 H 0 1 N N N -17.788 14.945 127.490 -2.273 -0.938 -1.514 H15 P59 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 P59 OAM CAJ DOUB N N 1 P59 CAA CAB DOUB Y N 2 P59 CAA CAF SING Y N 3 P59 CAB CAC SING Y N 4 P59 CAJ CAF SING N N 5 P59 CAJ NAI SING N N 6 P59 CAF CAE DOUB Y N 7 P59 CAP CAO DOUB Y N 8 P59 CAP CAQ SING Y N 9 P59 CAO CAN SING Y N 10 P59 CAC CAD DOUB Y N 11 P59 CAQ CAR DOUB Y N 12 P59 CAN CAK DOUB Y N 13 P59 CAR CAK SING Y N 14 P59 CAK NAI SING N N 15 P59 NAI CAH SING N N 16 P59 CAE CAD SING Y N 17 P59 CAE NAG SING N N 18 P59 CAW CAL SING Y N 19 P59 CAW CAV DOUB Y N 20 P59 NAG CAH SING N N 21 P59 CAH CAL SING N N 22 P59 CAL CAS DOUB Y N 23 P59 CAV CAU SING Y N 24 P59 CAS FAX SING N N 25 P59 CAS CAT SING Y N 26 P59 CAU CAT DOUB Y N 27 P59 CAT H1 SING N N 28 P59 CAU H2 SING N N 29 P59 CAV H3 SING N N 30 P59 CAW H4 SING N N 31 P59 CAH H5 SING N N 32 P59 NAG H6 SING N N 33 P59 CAD H7 SING N N 34 P59 CAC H8 SING N N 35 P59 CAB H9 SING N N 36 P59 CAA H10 SING N N 37 P59 CAN H11 SING N N 38 P59 CAO H12 SING N N 39 P59 CAP H13 SING N N 40 P59 CAQ H14 SING N N 41 P59 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 P59 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-/m1/s1" P59 InChIKey InChI 1.03 UMMDFHVNOCVOCD-LJQANCHMSA-N P59 SMILES_CANONICAL CACTVS 3.385 "Fc1ccccc1[C@@H]2Nc3ccccc3C(=O)N2c4ccccc4" P59 SMILES CACTVS 3.385 "Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2c4ccccc4" P59 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)N2[C@@H](Nc3ccccc3C2=O)c4ccccc4F" P59 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 P59 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-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 P59 "Create component" 2017-02-27 PDBJ P59 "Initial release" 2017-10-04 RCSB #