data_SZ5 # _chem_comp.id SZ5 _chem_comp.name "2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-24 _chem_comp.pdbx_modified_date 2016-04-08 _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 236.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SZ5 _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 4UHG _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 SZ5 CAD CAD C 0 1 Y N N -55.044 -43.551 19.615 -2.220 -1.256 -0.001 CAD SZ5 1 SZ5 CAC CAC C 0 1 Y N N -54.761 -43.543 20.982 -3.593 -1.392 -0.000 CAC SZ5 2 SZ5 CAB CAB C 0 1 Y N N -53.626 -42.887 21.457 -4.402 -0.269 0.000 CAB SZ5 3 SZ5 CAA CAA C 0 1 N N N -53.342 -42.876 22.865 -5.901 -0.425 -0.000 CAA SZ5 4 SZ5 CAG CAG C 0 1 Y N N -52.790 -42.229 20.560 -3.841 0.995 0.001 CAG SZ5 5 SZ5 CAF CAF C 0 1 Y N N -53.080 -42.223 19.193 -2.470 1.145 0.002 CAF SZ5 6 SZ5 CAE CAE C 0 1 Y N N -54.237 -42.874 18.709 -1.648 0.017 0.000 CAE SZ5 7 SZ5 CAH CAH C 0 1 N N N -54.528 -42.937 17.332 -0.178 0.170 0.001 CAH SZ5 8 SZ5 NAI NAI N 0 1 N N N -55.417 -43.828 16.840 0.561 -0.910 0.000 NAI SZ5 9 SZ5 CAJ CAJ C 0 1 Y N N -55.667 -43.898 15.521 1.908 -0.846 -0.000 CAJ SZ5 10 SZ5 CAO CAO C 0 1 Y N N -56.603 -44.833 15.070 2.694 -2.001 -0.000 CAO SZ5 11 SZ5 CAN CAN C 0 1 Y N N -56.856 -44.975 13.715 4.057 -1.896 -0.000 CAN SZ5 12 SZ5 CAM CAM C 0 1 Y N N -56.175 -44.188 12.790 4.677 -0.653 0.001 CAM SZ5 13 SZ5 CAL CAL C 0 1 Y N N -55.243 -43.239 13.229 3.929 0.504 0.001 CAL SZ5 14 SZ5 CAK CAK C 0 1 Y N N -54.977 -43.102 14.596 2.538 0.419 0.000 CAK SZ5 15 SZ5 CAP CAP C 0 1 N N N -54.058 -42.138 15.062 1.687 1.619 0.001 CAP SZ5 16 SZ5 OAQ OAQ O 0 1 N N N -53.437 -41.345 14.320 2.170 2.736 0.001 OAQ SZ5 17 SZ5 NAR NAR N 0 1 N N N -53.827 -42.108 16.421 0.346 1.433 -0.004 NAR SZ5 18 SZ5 HAD HAD H 0 1 N N N -55.906 -44.093 19.255 -1.590 -2.133 0.003 HAD SZ5 19 SZ5 HAC HAC H 0 1 N N N -55.422 -44.046 21.673 -4.037 -2.376 -0.001 HAC SZ5 20 SZ5 HAA1 HAA1 H 0 0 N N N -52.713 -43.742 23.119 -6.263 -0.463 1.028 HAA1 SZ5 21 SZ5 HAA2 HAA2 H 0 0 N N N -52.811 -41.948 23.125 -6.355 0.423 -0.513 HAA2 SZ5 22 SZ5 HAA3 HAA3 H 0 0 N N N -54.285 -42.929 23.429 -6.171 -1.348 -0.515 HAA3 SZ5 23 SZ5 HAG HAG H 0 1 N N N -51.910 -41.719 20.923 -4.478 1.867 0.002 HAG SZ5 24 SZ5 HAF HAF H 0 1 N N N -52.418 -41.719 18.504 -2.033 2.133 0.002 HAF SZ5 25 SZ5 HAR HAR H 0 1 N N N -53.138 -41.477 16.778 -0.247 2.201 -0.008 HAR SZ5 26 SZ5 HAO HAO H 0 1 N N N -57.132 -45.449 15.782 2.227 -2.975 -0.000 HAO SZ5 27 SZ5 HAN HAN H 0 1 N N N -57.583 -45.698 13.376 4.660 -2.792 -0.000 HAN SZ5 28 SZ5 HAM HAM H 0 1 N N N -56.365 -44.309 11.734 5.755 -0.593 0.002 HAM SZ5 29 SZ5 HAL HAL H 0 1 N N N -54.730 -42.614 12.513 4.416 1.468 0.001 HAL SZ5 30 # 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 SZ5 CAD CAC SING Y N 1 SZ5 CAD CAE DOUB Y N 2 SZ5 CAC CAB DOUB Y N 3 SZ5 CAB CAA SING N N 4 SZ5 CAB CAG SING Y N 5 SZ5 CAG CAF DOUB Y N 6 SZ5 CAF CAE SING Y N 7 SZ5 CAE CAH SING N N 8 SZ5 CAH NAI DOUB N N 9 SZ5 CAH NAR SING N N 10 SZ5 NAI CAJ SING N N 11 SZ5 CAJ CAO SING Y N 12 SZ5 CAJ CAK DOUB Y N 13 SZ5 CAO CAN DOUB Y N 14 SZ5 CAN CAM SING Y N 15 SZ5 CAM CAL DOUB Y N 16 SZ5 CAL CAK SING Y N 17 SZ5 CAK CAP SING N N 18 SZ5 CAP OAQ DOUB N N 19 SZ5 CAP NAR SING N N 20 SZ5 CAD HAD SING N N 21 SZ5 CAC HAC SING N N 22 SZ5 CAA HAA1 SING N N 23 SZ5 CAA HAA2 SING N N 24 SZ5 CAA HAA3 SING N N 25 SZ5 CAG HAG SING N N 26 SZ5 CAF HAF SING N N 27 SZ5 NAR HAR SING N N 28 SZ5 CAO HAO SING N N 29 SZ5 CAN HAN SING N N 30 SZ5 CAM HAM SING N N 31 SZ5 CAL HAL SING N N 32 # 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 SZ5 InChI InChI 1.03 "InChI=1S/C15H12N2O/c1-10-6-8-11(9-7-10)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)" SZ5 InChIKey InChI 1.03 UTEHUKGJDLVHIH-UHFFFAOYSA-N SZ5 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2" SZ5 SMILES CACTVS 3.385 "Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2" SZ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2" SZ5 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(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 SZ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-methylphenyl)-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 SZ5 "Create component" 2015-03-24 EBI SZ5 "Initial release" 2016-04-13 RCSB #