data_A93 # _chem_comp.id A93 _chem_comp.name "4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H19 F O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzoate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-26 _chem_comp.pdbx_modified_date 2021-03-13 _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 362.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A93 _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 3HJ0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 A93 CAE CAE C 0 1 N N N -0.572 -0.627 -0.317 -2.933 0.338 0.124 CAE A93 1 A93 OAE OAE O 0 1 N N N 0.434 -0.283 0.295 -2.934 -0.876 0.130 OAE A93 2 A93 CAQ CAQ C 0 1 Y N N -1.061 0.199 -1.483 -1.653 1.076 0.095 CAQ A93 3 A93 CAI CAI C 0 1 Y N N -1.923 1.210 -1.088 -1.650 2.473 0.089 CAI A93 4 A93 CAH CAH C 0 1 Y N N -2.466 2.061 -2.021 -0.455 3.165 0.062 CAH A93 5 A93 CAJ CAJ C 0 1 Y N N -2.133 1.909 -3.358 0.745 2.482 0.042 CAJ A93 6 A93 CAR CAR C 0 1 Y N N -1.275 0.912 -3.799 0.757 1.084 0.049 CAR A93 7 A93 CAM CAM C 0 1 Y N N -0.717 0.042 -2.851 -0.446 0.380 0.082 CAM A93 8 A93 CAF CAF C 0 1 N N N -1.045 0.901 -5.284 2.039 0.356 0.027 CAF A93 9 A93 CAG CAG C 0 1 N N N -0.426 -0.055 -5.979 3.197 1.036 0.001 CAG A93 10 A93 CAS CAS C 0 1 Y N N -0.284 -0.013 -7.472 4.478 0.309 -0.021 CAS A93 11 A93 CAL CAL C 0 1 Y N N 0.111 -1.163 -8.165 5.684 1.015 -0.049 CAL A93 12 A93 CAO CAO C 0 1 Y N N 0.230 -1.178 -9.566 6.880 0.330 -0.069 CAO A93 13 A93 CAB CAB C 0 1 N N N 0.648 -2.422 -10.317 8.181 1.090 -0.098 CAB A93 14 A93 CAP CAP C 0 1 Y N N -0.036 0.005 -10.259 6.888 -1.059 -0.062 CAP A93 15 A93 OAD OAD O 0 1 N N N 0.070 0.025 -11.629 8.069 -1.729 -0.081 OAD A93 16 A93 CAN CAN C 0 1 Y N N -0.413 1.176 -9.598 5.692 -1.764 -0.034 CAN A93 17 A93 CAA CAA C 0 1 N N N -0.714 2.434 -10.387 5.707 -3.271 -0.026 CAA A93 18 A93 CAK CAK C 0 1 Y N N -0.532 1.154 -8.200 4.491 -1.089 -0.009 CAK A93 19 A93 O3 O3 O 0 1 N N N -1.280 -1.807 0.072 -4.099 1.013 0.137 O3 A93 20 A93 HAI HAI H 0 1 N N N -2.169 1.330 -0.043 -2.585 3.014 0.104 HAI A93 21 A93 HAH HAH H 0 1 N N N -3.147 2.842 -1.715 -0.459 4.245 0.056 HAH A93 22 A93 HAJ HAJ H 0 1 N N N -2.556 2.590 -4.081 1.676 3.030 0.021 HAJ A93 23 A93 HAM HAM H 0 1 N N N -0.035 -0.737 -3.158 -0.442 -0.700 0.092 HAM A93 24 A93 HAF HAF H 0 1 N N N -1.416 1.748 -5.842 2.047 -0.724 0.032 HAF A93 25 A93 HAG HAG H 0 1 N N N -0.009 -0.895 -5.444 3.188 2.116 -0.005 HAG A93 26 A93 HAL HAL H 0 1 N N N 0.330 -2.063 -7.609 5.679 2.095 -0.054 HAL A93 27 A93 HAB HAB H 0 1 N N N 0.750 -2.188 -11.387 8.515 1.278 0.922 HAB A93 28 A93 HABA HABA H 0 0 N N N 1.613 -2.779 -9.927 8.933 0.502 -0.624 HABA A93 29 A93 HABB HABB H 0 0 N N N -0.114 -3.204 -10.184 8.036 2.039 -0.614 HABB A93 30 A93 HOAD HOAD H 0 0 N N N -0.798 0.030 -12.014 8.429 -1.919 0.796 HOAD A93 31 A93 HAA HAA H 0 1 N N N -0.787 3.290 -9.700 5.731 -3.629 1.004 HAA A93 32 A93 HAAA HAAA H 0 0 N N N 0.093 2.614 -11.112 4.811 -3.647 -0.520 HAAA A93 33 A93 HAAB HAAB H 0 0 N N N -1.667 2.312 -10.922 6.591 -3.628 -0.555 HAAB A93 34 A93 HAK HAK H 0 1 N N N -0.820 2.054 -7.678 3.562 -1.638 0.017 HAK A93 35 A93 C18 C18 C 0 1 Y N N -1.226 -0.819 1.434 -5.239 0.277 0.053 C18 A93 36 A93 C19 C19 C 0 1 Y N N -2.565 -0.105 1.700 -5.708 -0.405 1.166 C19 A93 37 A93 C20 C20 C 0 1 Y N N -3.663 -0.808 2.520 -6.870 -1.148 1.081 C20 A93 38 A93 C21 C21 C 0 1 Y N N -3.423 -2.224 3.074 -7.565 -1.212 -0.114 C21 A93 39 A93 C22 C22 C 0 1 Y N N -2.085 -2.938 2.808 -7.097 -0.533 -1.226 C22 A93 40 A93 C23 C23 C 0 1 Y N N -0.986 -2.236 1.988 -5.937 0.212 -1.144 C23 A93 41 A93 H16 H16 H 0 1 N N N -2.734 0.888 1.311 -5.166 -0.355 2.099 H16 A93 42 A93 H17 H17 H 0 1 N N N -4.602 -0.307 2.706 -7.235 -1.679 1.948 H17 A93 43 A93 F1 F1 F 0 1 N N N -4.485 -2.904 3.867 -8.701 -1.940 -0.196 F1 A93 44 A93 H18 H18 H 0 1 N N N -1.917 -3.932 3.197 -7.640 -0.585 -2.158 H18 A93 45 A93 H19 H19 H 0 1 N N N -0.048 -2.737 1.802 -5.573 0.742 -2.011 H19 A93 46 # # 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 A93 CAE OAE DOUB N N 1 A93 CAE CAQ SING N N 2 A93 CAE O3 SING N N 3 A93 CAQ CAI DOUB Y N 4 A93 CAQ CAM SING Y N 5 A93 CAI CAH SING Y N 6 A93 CAI HAI SING N N 7 A93 CAH CAJ DOUB Y N 8 A93 CAH HAH SING N N 9 A93 CAJ CAR SING Y N 10 A93 CAJ HAJ SING N N 11 A93 CAR CAM DOUB Y N 12 A93 CAR CAF SING N N 13 A93 CAM HAM SING N N 14 A93 CAF CAG DOUB N E 15 A93 CAF HAF SING N N 16 A93 CAG CAS SING N N 17 A93 CAG HAG SING N N 18 A93 CAS CAL DOUB Y N 19 A93 CAS CAK SING Y N 20 A93 CAL CAO SING Y N 21 A93 CAL HAL SING N N 22 A93 CAO CAB SING N N 23 A93 CAO CAP DOUB Y N 24 A93 CAB HAB SING N N 25 A93 CAB HABA SING N N 26 A93 CAB HABB SING N N 27 A93 CAP OAD SING N N 28 A93 CAP CAN SING Y N 29 A93 OAD HOAD SING N N 30 A93 CAN CAA SING N N 31 A93 CAN CAK DOUB Y N 32 A93 CAA HAA SING N N 33 A93 CAA HAAA SING N N 34 A93 CAA HAAB SING N N 35 A93 CAK HAK SING N N 36 A93 C18 C19 SING Y N 37 A93 C19 C20 DOUB Y N 38 A93 C20 C21 SING Y N 39 A93 C21 C22 DOUB Y N 40 A93 C22 C23 SING Y N 41 A93 C18 C23 DOUB Y N 42 A93 C18 O3 SING N N 43 A93 C19 H16 SING N N 44 A93 C20 H17 SING N N 45 A93 C21 F1 SING N N 46 A93 C22 H18 SING N N 47 A93 C23 H19 SING N N 48 # # 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 A93 SMILES ACDLabs 10.04 "Fc3ccc(OC(=O)c1cccc(c1)\C=C\c2cc(c(O)c(c2)C)C)cc3" A93 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(/C=C/c2cccc(c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O" A93 SMILES CACTVS 3.341 "Cc1cc(C=Cc2cccc(c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O" A93 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1O)C)\C=C\c2cccc(c2)C(=O)Oc3ccc(cc3)F" A93 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1O)C)C=Cc2cccc(c2)C(=O)Oc3ccc(cc3)F" A93 InChI InChI 1.03 "InChI=1S/C23H19FO3/c1-15-12-18(13-16(2)22(15)25)7-6-17-4-3-5-19(14-17)23(26)27-21-10-8-20(24)9-11-21/h3-14,25H,1-2H3/b7-6+" A93 InChIKey InChI 1.03 YDSMVVNYVJZDET-VOTSOKGWSA-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 A93 "SYSTEMATIC NAME" ACDLabs 10.04 "4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate" A93 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4-fluorophenyl) 3-[(E)-2-(4-hydroxy-3,5-dimethyl-phenyl)ethenyl]benzoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A93 "Create component" 2009-06-26 RCSB A93 "Modify aromatic_flag" 2011-06-04 RCSB A93 "Modify descriptor" 2011-06-04 RCSB A93 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A93 _pdbx_chem_comp_synonyms.name "(E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzoate" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##