data_KZ9 # _chem_comp.id KZ9 _chem_comp.name "(S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-26 _chem_comp.pdbx_modified_date 2020-06-17 _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 274.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZ9 _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 2X7C _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 KZ9 OAB OAB O 0 1 N N N 18.576 11.459 -34.326 4.801 0.046 -0.651 OAB KZ9 1 KZ9 CAQ CAQ C 0 1 Y N N 17.667 12.266 -33.754 3.622 0.441 -0.103 CAQ KZ9 2 KZ9 CAG CAG C 0 1 Y N N 17.705 12.387 -32.370 2.427 0.171 -0.755 CAG KZ9 3 KZ9 CAE CAE C 0 1 Y N N 16.703 12.921 -34.522 3.610 1.109 1.112 CAE KZ9 4 KZ9 CAD CAD C 0 1 Y N N 15.762 13.706 -33.882 2.410 1.510 1.668 CAD KZ9 5 KZ9 CAF CAF C 0 1 Y N N 15.809 13.848 -32.486 1.222 1.244 1.014 CAF KZ9 6 KZ9 CAR CAR C 0 1 Y N N 16.783 13.204 -31.734 1.230 0.573 -0.195 CAR KZ9 7 KZ9 CAS CAS C 0 1 N N S 16.791 13.380 -30.205 -0.068 0.280 -0.902 CAS KZ9 8 KZ9 CAP CAP C 0 1 N N N 17.188 14.839 -29.838 -0.708 -0.928 -0.270 CAP KZ9 9 KZ9 CAM CAM C 0 1 N N N 18.469 15.346 -30.099 0.013 -2.137 -0.282 CAM KZ9 10 KZ9 OAA OAA O 0 1 N N N 19.318 14.577 -30.535 1.121 -2.164 -0.780 OAA KZ9 11 KZ9 CAI CAI C 0 1 N N N 18.923 16.788 -29.822 -0.562 -3.395 0.309 CAI KZ9 12 KZ9 CAH CAH C 0 1 N N N 17.746 17.732 -29.809 -2.090 -3.335 0.217 CAH KZ9 13 KZ9 CAJ CAJ C 0 1 N N N 16.668 17.152 -28.877 -2.568 -2.068 0.929 CAJ KZ9 14 KZ9 CAO CAO C 0 1 N N N 16.289 15.716 -29.258 -1.934 -0.857 0.289 CAO KZ9 15 KZ9 NAK NAK N 0 1 N N N 14.986 15.292 -28.952 -2.635 0.319 0.291 NAK KZ9 16 KZ9 CAN CAN C 0 1 N N N 14.581 13.979 -29.122 -2.133 1.435 -0.255 CAN KZ9 17 KZ9 SAC SAC S 0 1 N N N 13.013 13.512 -28.585 -3.062 2.872 -0.220 SAC KZ9 18 KZ9 NAL NAL N 0 1 N N N 15.411 13.062 -29.777 -0.922 1.454 -0.827 NAL KZ9 19 KZ9 HAB HAB H 0 1 N N N 18.314 11.269 -35.219 5.201 0.702 -1.238 HAB KZ9 20 KZ9 HAG HAG H 0 1 N N N 18.445 11.850 -31.796 2.433 -0.353 -1.699 HAG KZ9 21 KZ9 HAE HAE H 0 1 N N N 16.692 12.816 -35.597 4.539 1.316 1.624 HAE KZ9 22 KZ9 HAD HAD H 0 1 N N N 14.995 14.207 -34.453 2.401 2.030 2.614 HAD KZ9 23 KZ9 HAF HAF H 0 1 N N N 15.077 14.467 -31.989 0.285 1.558 1.450 HAF KZ9 24 KZ9 HAS HAS H 0 1 N N N 17.522 12.729 -29.704 0.141 0.063 -1.950 HAS KZ9 25 KZ9 HAL HAL H 0 1 N N N 15.054 12.147 -29.965 -0.602 2.287 -1.207 HAL KZ9 26 KZ9 HAI1 HAI1 H 0 0 N N N 19.421 16.824 -28.842 -0.196 -4.259 -0.246 HAI1 KZ9 27 KZ9 HAI2 HAI2 H 0 0 N N N 19.614 17.098 -30.620 -0.262 -3.477 1.354 HAI2 KZ9 28 KZ9 HAH1 HAH1 H 0 0 N N N 18.064 18.719 -29.443 -2.394 -3.305 -0.829 HAH1 KZ9 29 KZ9 HAH2 HAH2 H 0 0 N N N 17.343 17.847 -30.826 -2.521 -4.212 0.701 HAH2 KZ9 30 KZ9 HAJ1 HAJ1 H 0 0 N N N 17.057 17.151 -27.848 -3.652 -1.994 0.850 HAJ1 KZ9 31 KZ9 HAJ2 HAJ2 H 0 0 N N N 15.767 17.777 -28.968 -2.284 -2.113 1.980 HAJ2 KZ9 32 KZ9 HAK HAK H 0 1 N N N 14.330 15.959 -28.600 -3.516 0.345 0.696 HAK KZ9 33 # # 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 KZ9 OAB CAQ SING N N 1 KZ9 CAQ CAG SING Y N 2 KZ9 CAQ CAE DOUB Y N 3 KZ9 CAG CAR DOUB Y N 4 KZ9 CAE CAD SING Y N 5 KZ9 CAD CAF DOUB Y N 6 KZ9 CAF CAR SING Y N 7 KZ9 CAR CAS SING N N 8 KZ9 CAS CAP SING N N 9 KZ9 CAS NAL SING N N 10 KZ9 CAP CAM SING N N 11 KZ9 CAP CAO DOUB N N 12 KZ9 CAM OAA DOUB N N 13 KZ9 CAM CAI SING N N 14 KZ9 CAI CAH SING N N 15 KZ9 CAH CAJ SING N N 16 KZ9 CAJ CAO SING N N 17 KZ9 CAO NAK SING N N 18 KZ9 NAK CAN SING N N 19 KZ9 CAN SAC DOUB N N 20 KZ9 CAN NAL SING N N 21 KZ9 OAB HAB SING N N 22 KZ9 CAG HAG SING N N 23 KZ9 CAE HAE SING N N 24 KZ9 CAD HAD SING N N 25 KZ9 CAF HAF SING N N 26 KZ9 CAS HAS SING N N 27 KZ9 NAL HAL SING N N 28 KZ9 CAI HAI1 SING N N 29 KZ9 CAI HAI2 SING N N 30 KZ9 CAH HAH1 SING N N 31 KZ9 CAH HAH2 SING N N 32 KZ9 CAJ HAJ1 SING N N 33 KZ9 CAJ HAJ2 SING N N 34 KZ9 NAK HAK SING N N 35 # # 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 KZ9 SMILES ACDLabs 10.04 "O=C3C1=C(NC(=S)NC1c2cccc(O)c2)CCC3" KZ9 SMILES_CANONICAL CACTVS 3.352 "Oc1cccc(c1)[C@@H]2NC(=S)NC3=C2C(=O)CCC3" KZ9 SMILES CACTVS 3.352 "Oc1cccc(c1)[CH]2NC(=S)NC3=C2C(=O)CCC3" KZ9 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(cc(c1)O)[C@H]2C3=C(CCCC3=O)NC(=S)N2" KZ9 SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(cc(c1)O)C2C3=C(CCCC3=O)NC(=S)N2" KZ9 InChI InChI 1.03 "InChI=1S/C14H14N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,13,17H,2,5-6H2,(H2,15,16,19)/t13-/m0/s1" KZ9 InChIKey InChI 1.03 BJTGVSGWTIUCSM-ZDUSSCGKSA-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 KZ9 "SYSTEMATIC NAME" ACDLabs 10.04 "(4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one" KZ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-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 KZ9 "Create component" 2010-02-26 EBI KZ9 "Modify aromatic_flag" 2011-06-04 RCSB KZ9 "Modify descriptor" 2011-06-04 RCSB KZ9 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KZ9 _pdbx_chem_comp_synonyms.name "(4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##