data_JYI # _chem_comp.id JYI _chem_comp.name "3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H23 Cl O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-08 _chem_comp.pdbx_modified_date 2014-03-14 _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 414.923 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JYI _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 4JYI _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 JYI CAM CAM C 0 1 Y N N -9.125 14.807 -9.504 -4.374 -2.803 -1.065 CAM JYI 1 JYI CAJ CAJ C 0 1 Y N N -8.972 15.726 -8.475 -4.306 -4.158 -0.814 CAJ JYI 2 JYI CAI CAI C 0 1 Y N N -7.945 15.555 -7.556 -4.016 -4.615 0.459 CAI JYI 3 JYI CAK CAK C 0 1 Y N N -7.031 14.500 -7.636 -3.793 -3.717 1.488 CAK JYI 4 JYI CAN CAN C 0 1 Y N N -7.177 13.576 -8.671 -3.858 -2.359 1.248 CAN JYI 5 JYI CAY CAY C 0 1 Y N N -8.233 13.726 -9.576 -4.144 -1.893 -0.034 CAY JYI 6 JYI CAV CAV C 0 1 N N N -8.409 12.817 -10.600 -4.215 -0.436 -0.298 CAV JYI 7 JYI CBB CBB C 0 1 Y N N -8.236 11.396 -10.452 -3.002 0.410 -0.173 CBB JYI 8 JYI CAS CAS C 0 1 Y N N -8.362 10.781 -9.203 -1.735 -0.157 -0.202 CAS JYI 9 JYI CAH CAH C 0 1 N N N -8.831 13.363 -11.824 -5.373 0.131 -0.656 CAH JYI 10 JYI CAT CAT C 0 1 N N N -8.944 12.557 -12.925 -5.454 1.605 -0.941 CAT JYI 11 JYI CBD CBD C 0 1 N N N -7.908 11.370 -12.952 -4.534 2.387 -0.007 CBD JYI 12 JYI CAA CAA C 0 1 N N N -6.507 11.827 -13.225 -5.087 2.329 1.418 CAA JYI 13 JYI CAB CAB C 0 1 N N N -8.386 10.491 -14.108 -4.466 3.846 -0.465 CAB JYI 14 JYI CBC CBC C 0 1 Y N N -7.967 10.626 -11.589 -3.151 1.791 -0.026 CBC JYI 15 JYI CAQ CAQ C 0 1 Y N N -7.776 9.253 -11.454 -2.037 2.598 0.093 CAQ JYI 16 JYI CAL CAL C 0 1 Y N N -7.928 8.689 -10.191 -0.773 2.043 0.076 CAL JYI 17 JYI CAW CAW C 0 1 Y N N -8.183 9.417 -9.057 -0.611 0.664 -0.083 CAW JYI 18 JYI CAF CAF C 0 1 N N N -8.333 8.758 -7.813 0.739 0.076 -0.113 CAF JYI 19 JYI CAG CAG C 0 1 N N N -8.975 9.295 -6.686 1.819 0.867 0.002 CAG JYI 20 JYI CBA CBA C 0 1 Y N N -9.226 8.526 -5.496 3.169 0.280 -0.027 CBA JYI 21 JYI CAP CAP C 0 1 Y N N -8.561 7.356 -5.137 3.327 -1.102 -0.174 CAP JYI 22 JYI CAO CAO C 0 1 Y N N -8.868 6.636 -3.937 4.578 -1.649 -0.201 CAO JYI 23 JYI CAZ CAZ C 0 1 Y N N -9.895 7.079 -3.081 5.706 -0.831 -0.082 CAZ JYI 24 JYI CAU CAU C 0 1 N N N -10.311 6.321 -1.784 7.055 -1.426 -0.112 CAU JYI 25 JYI OAD OAD O 0 1 N N N -11.312 6.751 -1.139 8.142 -0.638 0.002 OAD JYI 26 JYI OAC OAC O 0 1 N N N -9.686 5.317 -1.416 7.186 -2.628 -0.239 OAC JYI 27 JYI CAR CAR C 0 1 Y N N -10.564 8.265 -3.390 5.555 0.552 0.064 CAR JYI 28 JYI CAX CAX C 0 1 Y N N -10.236 8.949 -4.601 4.295 1.106 0.086 CAX JYI 29 JYI CL CL CL 0 0 N N N -11.136 10.346 -5.025 4.102 2.822 0.261 CL JYI 30 JYI H1 H1 H 0 1 N N N -9.913 14.921 -10.233 -4.601 -2.448 -2.059 H1 JYI 31 JYI H2 H2 H 0 1 N N N -9.645 16.566 -8.390 -4.480 -4.864 -1.613 H2 JYI 32 JYI H3 H3 H 0 1 N N N -7.849 16.265 -6.748 -3.964 -5.676 0.651 H3 JYI 33 JYI H4 H4 H 0 1 N N N -6.233 14.403 -6.915 -3.567 -4.079 2.480 H4 JYI 34 JYI H5 H5 H 0 1 N N N -6.483 12.755 -8.772 -3.684 -1.659 2.052 H5 JYI 35 JYI H6 H6 H 0 1 N N N -8.603 11.381 -8.338 -1.620 -1.225 -0.315 H6 JYI 36 JYI H7 H7 H 0 1 N N N -9.065 14.415 -11.896 -6.261 -0.478 -0.743 H7 JYI 37 JYI H8 H8 H 0 1 N N N -8.790 13.173 -13.823 -5.158 1.788 -1.974 H8 JYI 38 JYI H9 H9 H 0 1 N N N -9.959 12.132 -12.942 -6.481 1.943 -0.798 H9 JYI 39 JYI H10 H10 H 0 1 N N N -6.159 12.460 -12.395 -5.140 1.291 1.745 H10 JYI 40 JYI H11 H11 H 0 1 N N N -5.848 10.952 -13.320 -4.431 2.887 2.086 H11 JYI 41 JYI H12 H12 H 0 1 N N N -6.486 12.405 -14.161 -6.084 2.768 1.438 H12 JYI 42 JYI H13 H13 H 0 1 N N N -9.414 10.153 -13.912 -5.465 4.281 -0.439 H13 JYI 43 JYI H14 H14 H 0 1 N N N -8.363 11.070 -15.043 -3.809 4.405 0.201 H14 JYI 44 JYI H15 H15 H 0 1 N N N -7.725 9.617 -14.202 -4.076 3.890 -1.482 H15 JYI 45 JYI H16 H16 H 0 1 N N N -7.517 8.643 -12.306 -2.155 3.666 0.199 H16 JYI 46 JYI H17 H17 H 0 1 N N N -7.840 7.617 -10.098 0.095 2.680 0.168 H17 JYI 47 JYI H18 H18 H 0 1 N N N -7.921 7.764 -7.724 0.862 -0.991 -0.226 H18 JYI 48 JYI H19 H19 H 0 1 N N N -9.293 10.327 -6.713 1.697 1.934 0.115 H19 JYI 49 JYI H20 H20 H 0 1 N N N -7.786 6.978 -5.787 2.459 -1.737 -0.266 H20 JYI 50 JYI H21 H21 H 0 1 N N N -8.308 5.747 -3.687 4.696 -2.717 -0.314 H21 JYI 51 JYI H22 H22 H 0 1 N N N -11.467 6.194 -0.385 9.005 -1.074 -0.023 H22 JYI 52 JYI H23 H23 H 0 1 N N N -11.317 8.659 -2.724 6.425 1.184 0.155 H23 JYI 53 # 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 JYI CAB CBD SING N N 1 JYI CAA CBD SING N N 2 JYI CBD CAT SING N N 3 JYI CBD CBC SING N N 4 JYI CAT CAH SING N N 5 JYI CAH CAV DOUB N N 6 JYI CBC CAQ DOUB Y N 7 JYI CBC CBB SING Y N 8 JYI CAQ CAL SING Y N 9 JYI CAV CBB SING N N 10 JYI CAV CAY SING N N 11 JYI CBB CAS DOUB Y N 12 JYI CAL CAW DOUB Y N 13 JYI CAY CAM DOUB Y N 14 JYI CAY CAN SING Y N 15 JYI CAM CAJ SING Y N 16 JYI CAS CAW SING Y N 17 JYI CAW CAF SING N N 18 JYI CAN CAK DOUB Y N 19 JYI CAJ CAI DOUB Y N 20 JYI CAF CAG DOUB N E 21 JYI CAK CAI SING Y N 22 JYI CAG CBA SING N N 23 JYI CBA CAP DOUB Y N 24 JYI CBA CAX SING Y N 25 JYI CAP CAO SING Y N 26 JYI CL CAX SING N N 27 JYI CAX CAR DOUB Y N 28 JYI CAO CAZ DOUB Y N 29 JYI CAR CAZ SING Y N 30 JYI CAZ CAU SING N N 31 JYI CAU OAC DOUB N N 32 JYI CAU OAD SING N N 33 JYI CAM H1 SING N N 34 JYI CAJ H2 SING N N 35 JYI CAI H3 SING N N 36 JYI CAK H4 SING N N 37 JYI CAN H5 SING N N 38 JYI CAS H6 SING N N 39 JYI CAH H7 SING N N 40 JYI CAT H8 SING N N 41 JYI CAT H9 SING N N 42 JYI CAA H10 SING N N 43 JYI CAA H11 SING N N 44 JYI CAA H12 SING N N 45 JYI CAB H13 SING N N 46 JYI CAB H14 SING N N 47 JYI CAB H15 SING N N 48 JYI CAQ H16 SING N N 49 JYI CAL H17 SING N N 50 JYI CAF H18 SING N N 51 JYI CAG H19 SING N N 52 JYI CAP H20 SING N N 53 JYI CAO H21 SING N N 54 JYI OAD H22 SING N N 55 JYI CAR H23 SING N N 56 # 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 JYI SMILES ACDLabs 12.01 "O=C(O)c1ccc(c(Cl)c1)\C=C\c4ccc2c(C(=CCC2(C)C)c3ccccc3)c4" JYI InChI InChI 1.03 "InChI=1S/C27H23ClO2/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-18(9-13-24(23)27)8-10-20-11-12-21(26(29)30)17-25(20)28/h3-14,16-17H,15H2,1-2H3,(H,29,30)/b10-8+" JYI InChIKey InChI 1.03 FRTYVAKGTFXRNY-CSKARUKUSA-N JYI SMILES_CANONICAL CACTVS 3.370 "CC1(C)CC=C(c2ccccc2)c3cc(\C=C\c4ccc(cc4Cl)C(O)=O)ccc13" JYI SMILES CACTVS 3.370 "CC1(C)CC=C(c2ccccc2)c3cc(C=Cc4ccc(cc4Cl)C(O)=O)ccc13" JYI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(CC=C(c2c1ccc(c2)/C=C/c3ccc(cc3Cl)C(=O)O)c4ccccc4)C" JYI SMILES "OpenEye OEToolkits" 1.7.6 "CC1(CC=C(c2c1ccc(c2)C=Cc3ccc(cc3Cl)C(=O)O)c4ccccc4)C" # 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 JYI "SYSTEMATIC NAME" ACDLabs 12.01 "3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid" JYI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-chloranyl-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic 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 JYI "Create component" 2013-04-08 RCSB JYI "Other modification" 2013-05-23 RCSB JYI "Initial release" 2014-03-19 RCSB #