data_P47 # _chem_comp.id P47 _chem_comp.name "(2Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 Cl O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 286.753 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P47 _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 3HRF _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 P47 OAA OAA O 0 1 N N N 11.857 -7.694 -15.412 4.236 3.183 -0.172 OAA P47 1 P47 CAP CAP C 0 1 N N N 11.447 -7.113 -14.334 3.673 1.963 -0.054 CAP P47 2 P47 OAB OAB O 0 1 N N N 10.342 -7.316 -13.731 4.357 0.964 -0.166 OAB P47 3 P47 CAD CAD C 0 1 N N N 12.350 -6.120 -13.694 2.240 1.842 0.209 CAD P47 4 P47 CAQ CAQ C 0 1 N N N 13.653 -6.307 -13.463 1.676 0.621 0.327 CAQ P47 5 P47 CAT CAT C 0 1 Y N N 14.343 -7.591 -13.737 2.505 -0.588 0.191 CAT P47 6 P47 CAK CAK C 0 1 Y N N 15.395 -7.682 -14.652 3.509 -0.860 1.125 CAK P47 7 P47 CAG CAG C 0 1 Y N N 16.024 -8.909 -14.904 4.281 -1.995 0.991 CAG P47 8 P47 CAE CAE C 0 1 Y N N 15.528 -10.037 -14.253 4.064 -2.863 -0.065 CAE P47 9 P47 CAF CAF C 0 1 Y N N 14.477 -9.942 -13.346 3.072 -2.600 -0.993 CAF P47 10 P47 CAJ CAJ C 0 1 Y N N 13.853 -8.747 -13.083 2.288 -1.473 -0.870 CAJ P47 11 P47 CAN CAN C 0 1 N N N 14.366 -5.154 -12.787 0.199 0.496 0.598 CAN P47 12 P47 CAO CAO C 0 1 N N N 15.506 -4.463 -13.514 -0.548 0.311 -0.724 CAO P47 13 P47 CAS CAS C 0 1 Y N N 16.538 -4.332 -12.418 -2.025 0.185 -0.453 CAS P47 14 P47 CAL CAL C 0 1 Y N N 17.841 -4.722 -12.734 -2.821 1.315 -0.428 CAL P47 15 P47 CAM CAM C 0 1 Y N N 16.184 -3.867 -11.131 -2.584 -1.060 -0.235 CAM P47 16 P47 CAI CAI C 0 1 Y N N 17.181 -3.787 -10.151 -3.939 -1.175 0.012 CAI P47 17 P47 CAR CAR C 0 1 Y N N 18.485 -4.201 -10.518 -4.736 -0.045 0.043 CAR P47 18 P47 CLAC CLAC CL 0 0 N N N 19.814 -4.154 -9.347 -6.437 -0.189 0.354 CLAC P47 19 P47 CAH CAH C 0 1 Y N N 18.832 -4.680 -11.782 -4.176 1.201 -0.180 CAH P47 20 P47 HOAA HOAA H 0 0 N N N 11.201 -8.315 -15.706 5.187 3.162 -0.345 HOAA P47 21 P47 HAD HAD H 0 1 N N N 11.920 -5.176 -13.393 1.632 2.729 0.308 HAD P47 22 P47 HAK HAK H 0 1 N N N 15.728 -6.796 -15.172 3.680 -0.183 1.949 HAK P47 23 P47 HAG HAG H 0 1 N N N 16.864 -8.978 -15.579 5.057 -2.206 1.712 HAG P47 24 P47 HAE HAE H 0 1 N N N 15.967 -11.002 -14.456 4.672 -3.750 -0.164 HAE P47 25 P47 HAF HAF H 0 1 N N N 14.143 -10.833 -12.835 2.908 -3.283 -1.814 HAF P47 26 P47 HAJ HAJ H 0 1 N N N 13.018 -8.691 -12.401 1.511 -1.272 -1.592 HAJ P47 27 P47 HAN HAN H 0 1 N N N 13.603 -4.383 -12.602 0.020 -0.366 1.241 HAN P47 28 P47 HANA HANA H 0 0 N N N 14.845 -5.612 -11.909 -0.157 1.399 1.093 HANA P47 29 P47 HAO HAO H 0 1 N N N 15.876 -5.057 -14.362 -0.368 1.172 -1.367 HAO P47 30 P47 HAOA HAOA H 0 0 N N N 15.222 -3.504 -13.971 -0.191 -0.593 -1.219 HAOA P47 31 P47 HAL HAL H 0 1 N N N 18.072 -5.059 -13.734 -2.384 2.287 -0.603 HAL P47 32 P47 HAM HAM H 0 1 N N N 15.167 -3.580 -10.908 -1.963 -1.943 -0.259 HAM P47 33 P47 HAI HAI H 0 1 N N N 16.965 -3.425 -9.157 -4.376 -2.148 0.182 HAI P47 34 P47 HAH HAH H 0 1 N N N 19.838 -5.004 -12.003 -4.798 2.084 -0.161 HAH P47 35 # 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 P47 OAA CAP SING N N 1 P47 CAP OAB DOUB N N 2 P47 CAP CAD SING N N 3 P47 CAD CAQ DOUB N N 4 P47 CAQ CAT SING N Z 5 P47 CAQ CAN SING N N 6 P47 CAT CAK DOUB Y N 7 P47 CAT CAJ SING Y N 8 P47 CAK CAG SING Y N 9 P47 CAG CAE DOUB Y N 10 P47 CAE CAF SING Y N 11 P47 CAF CAJ DOUB Y N 12 P47 CAN CAO SING N N 13 P47 CAO CAS SING N N 14 P47 CAS CAL DOUB Y N 15 P47 CAS CAM SING Y N 16 P47 CAL CAH SING Y N 17 P47 CAM CAI DOUB Y N 18 P47 CAI CAR SING Y N 19 P47 CAR CLAC SING N N 20 P47 CAR CAH DOUB Y N 21 P47 OAA HOAA SING N N 22 P47 CAD HAD SING N N 23 P47 CAK HAK SING N N 24 P47 CAG HAG SING N N 25 P47 CAE HAE SING N N 26 P47 CAF HAF SING N N 27 P47 CAJ HAJ SING N N 28 P47 CAN HAN SING N N 29 P47 CAN HANA SING N N 30 P47 CAO HAO SING N N 31 P47 CAO HAOA SING N N 32 P47 CAL HAL SING N N 33 P47 CAM HAM SING N N 34 P47 CAI HAI SING N N 35 P47 CAH HAH SING N N 36 # 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 P47 SMILES ACDLabs 10.04 "Clc1ccc(cc1)CCC(\c2ccccc2)=C\C(=O)O" P47 SMILES_CANONICAL CACTVS 3.341 "OC(=O)\C=C(CCc1ccc(Cl)cc1)/c2ccccc2" P47 SMILES CACTVS 3.341 "OC(=O)C=C(CCc1ccc(Cl)cc1)c2ccccc2" P47 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)/C(=C\C(=O)O)/CCc2ccc(cc2)Cl" P47 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=CC(=O)O)CCc2ccc(cc2)Cl" P47 InChI InChI 1.03 "InChI=1S/C17H15ClO2/c18-16-10-7-13(8-11-16)6-9-15(12-17(19)20)14-4-2-1-3-5-14/h1-5,7-8,10-12H,6,9H2,(H,19,20)/b15-12-" P47 InChIKey InChI 1.03 LLJYFDRQFPQGNY-QINSGFPZSA-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 P47 "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid" P47 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-5-(4-chlorophenyl)-3-phenyl-pent-2-enoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P47 "Create component" 2009-06-30 PDBJ P47 "Modify aromatic_flag" 2011-06-04 RCSB P47 "Modify descriptor" 2011-06-04 RCSB #