data_SJZ # _chem_comp.id SJZ _chem_comp.name "(~{E})-3-[3-(2-methyl-3-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-12 _chem_comp.pdbx_modified_date 2017-11-03 _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 330.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SJZ _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 5MMW _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 SJZ C25 C1 C 0 1 Y N N -0.138 -19.697 -2.307 0.757 0.952 2.242 C25 SJZ 1 SJZ C24 C2 C 0 1 Y N N -1.169 -20.044 -3.156 1.968 1.527 2.573 C24 SJZ 2 SJZ C23 C3 C 0 1 Y N N -1.039 -19.796 -4.508 3.067 1.354 1.756 C23 SJZ 3 SJZ C22 C4 C 0 1 Y N N -0.674 -18.068 -7.146 4.895 1.512 -0.689 C22 SJZ 4 SJZ C20 C5 C 0 1 Y N N 0.331 -18.570 -9.266 6.342 0.064 -1.932 C20 SJZ 5 SJZ C18 C6 C 0 1 Y N N 1.102 -19.676 -7.287 4.504 -0.867 -0.711 C18 SJZ 6 SJZ C19 C7 C 0 1 Y N N 1.182 -19.474 -8.654 5.599 -1.033 -1.536 C19 SJZ 7 SJZ C17 C8 C 0 1 Y N N 0.181 -18.967 -6.529 4.142 0.410 -0.287 C17 SJZ 8 SJZ C15 C9 C 0 1 N N N 2.430 -18.196 -4.681 1.620 -0.805 -1.007 C15 SJZ 9 SJZ C16 C10 C 0 1 Y N N 0.103 -19.208 -5.019 2.960 0.596 0.590 C16 SJZ 10 SJZ C21 C11 C 0 1 Y N N -0.596 -17.867 -8.515 5.991 1.334 -1.509 C21 SJZ 11 SJZ C14 C12 C 0 1 Y N N 1.143 -18.860 -4.160 1.742 0.015 0.251 C14 SJZ 12 SJZ C13 C13 C 0 1 Y N N 1.012 -19.108 -2.795 0.639 0.188 1.082 C13 SJZ 13 SJZ C12 C14 C 0 1 Y N N 2.131 -18.749 -1.808 -0.661 -0.434 0.730 C12 SJZ 14 SJZ C11 C15 C 0 1 Y N N 3.365 -19.374 -1.918 -1.754 0.365 0.424 C11 SJZ 15 SJZ O01 O1 O 0 1 N N N 0.671 -17.197 -0.671 0.282 -2.612 0.995 O01 SJZ 16 SJZ C02 C16 C 0 1 Y N N 1.918 -17.825 -0.797 -0.786 -1.829 0.701 C02 SJZ 17 SJZ C03 C17 C 0 1 Y N N 2.941 -17.520 0.088 -2.003 -2.412 0.372 C03 SJZ 18 SJZ C04 C18 C 0 1 Y N N 4.176 -18.139 -0.030 -3.092 -1.624 0.072 C04 SJZ 19 SJZ C05 C19 C 0 1 Y N N 4.386 -19.068 -1.035 -2.976 -0.228 0.093 C05 SJZ 20 SJZ C06 C20 C 0 1 N N N 5.740 -19.763 -1.195 -4.137 0.612 -0.232 C06 SJZ 21 SJZ C07 C21 C 0 1 N N N 6.780 -19.061 -1.600 -5.318 0.037 -0.552 C07 SJZ 22 SJZ C08 C22 C 0 1 N N N 8.149 -19.711 -1.782 -6.438 0.848 -0.866 C08 SJZ 23 SJZ O09 O2 O 0 1 N N N 8.276 -20.713 -2.534 -6.337 2.060 -0.848 O09 SJZ 24 SJZ O10 O3 O 0 1 N N N 9.152 -19.241 -1.183 -7.617 0.274 -1.184 O10 SJZ 25 SJZ H251 H1 H 0 0 N N N -0.231 -19.888 -1.248 -0.100 1.091 2.885 H251 SJZ 26 SJZ H241 H2 H 0 0 N N N -2.066 -20.504 -2.768 2.055 2.115 3.475 H241 SJZ 27 SJZ H231 H3 H 0 0 N N N -1.843 -20.066 -5.177 4.012 1.806 2.020 H231 SJZ 28 SJZ H221 H4 H 0 0 N N N -1.401 -17.524 -6.561 4.619 2.504 -0.363 H221 SJZ 29 SJZ H201 H5 H 0 0 N N N 0.390 -18.412 -10.333 7.198 -0.070 -2.577 H201 SJZ 30 SJZ H181 H6 H 0 0 N N N 1.759 -20.388 -6.809 3.925 -1.724 -0.402 H181 SJZ 31 SJZ H191 H7 H 0 0 N N N 1.906 -20.020 -9.241 5.878 -2.022 -1.868 H191 SJZ 32 SJZ H151 H8 H 0 0 N N N 2.309 -17.103 -4.672 1.848 -1.847 -0.786 H151 SJZ 33 SJZ H152 H9 H 0 0 N N N 3.275 -18.476 -4.034 0.603 -0.729 -1.393 H152 SJZ 34 SJZ H153 H10 H 0 0 N N N 2.627 -18.535 -5.709 2.320 -0.431 -1.754 H153 SJZ 35 SJZ H211 H11 H 0 0 N N N -1.258 -17.162 -8.996 6.575 2.187 -1.821 H211 SJZ 36 SJZ H111 H12 H 0 0 N N N 3.530 -20.103 -2.697 -1.661 1.441 0.441 H111 SJZ 37 SJZ H011 H13 H 0 0 N N N 0.691 -16.597 0.066 0.360 -2.835 1.932 H011 SJZ 38 SJZ H031 H14 H 0 0 N N N 2.775 -16.797 0.873 -2.095 -3.488 0.350 H031 SJZ 39 SJZ H041 H15 H 0 0 N N N 4.971 -17.897 0.660 -4.035 -2.082 -0.183 H041 SJZ 40 SJZ H061 H16 H 0 0 N N N 5.842 -20.816 -0.979 -4.047 1.688 -0.216 H061 SJZ 41 SJZ H071 H17 H 0 0 N N N 6.661 -18.008 -1.807 -5.408 -1.039 -0.567 H071 SJZ 42 SJZ H1 H18 H 0 1 N N N 9.922 -19.753 -1.404 -8.321 0.906 -1.383 H1 SJZ 43 # 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 SJZ C20 C19 DOUB Y N 1 SJZ C20 C21 SING Y N 2 SJZ C19 C18 SING Y N 3 SJZ C21 C22 DOUB Y N 4 SJZ C18 C17 DOUB Y N 5 SJZ C22 C17 SING Y N 6 SJZ C17 C16 SING N N 7 SJZ C16 C23 DOUB Y N 8 SJZ C16 C14 SING Y N 9 SJZ C15 C14 SING N N 10 SJZ C23 C24 SING Y N 11 SJZ C14 C13 DOUB Y N 12 SJZ C24 C25 DOUB Y N 13 SJZ C13 C25 SING Y N 14 SJZ C13 C12 SING N N 15 SJZ O09 C08 DOUB N N 16 SJZ C11 C12 DOUB Y N 17 SJZ C11 C05 SING Y N 18 SJZ C12 C02 SING Y N 19 SJZ C08 C07 SING N N 20 SJZ C08 O10 SING N N 21 SJZ C07 C06 DOUB N E 22 SJZ C06 C05 SING N N 23 SJZ C05 C04 DOUB Y N 24 SJZ C02 O01 SING N N 25 SJZ C02 C03 DOUB Y N 26 SJZ C04 C03 SING Y N 27 SJZ C25 H251 SING N N 28 SJZ C24 H241 SING N N 29 SJZ C23 H231 SING N N 30 SJZ C22 H221 SING N N 31 SJZ C20 H201 SING N N 32 SJZ C18 H181 SING N N 33 SJZ C19 H191 SING N N 34 SJZ C15 H151 SING N N 35 SJZ C15 H152 SING N N 36 SJZ C15 H153 SING N N 37 SJZ C21 H211 SING N N 38 SJZ C11 H111 SING N N 39 SJZ O01 H011 SING N N 40 SJZ C03 H031 SING N N 41 SJZ C04 H041 SING N N 42 SJZ C06 H061 SING N N 43 SJZ C07 H071 SING N N 44 SJZ O10 H1 SING N N 45 # 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 SJZ InChI InChI 1.03 "InChI=1S/C22H18O3/c1-15-18(17-6-3-2-4-7-17)8-5-9-19(15)20-14-16(10-12-21(20)23)11-13-22(24)25/h2-14,23H,1H3,(H,24,25)/b13-11+" SJZ InChIKey InChI 1.03 OOQAHTQNBHHYCI-ACCUITESSA-N SJZ SMILES_CANONICAL CACTVS 3.385 "Cc1c(cccc1c2cc(/C=C/C(O)=O)ccc2O)c3ccccc3" SJZ SMILES CACTVS 3.385 "Cc1c(cccc1c2cc(C=CC(O)=O)ccc2O)c3ccccc3" SJZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cccc1c2cc(ccc2O)/C=C/C(=O)O)c3ccccc3" SJZ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cccc1c2cc(ccc2O)C=CC(=O)O)c3ccccc3" # 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 SJZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-3-[3-(2-methyl-3-phenyl-phenyl)-4-oxidanyl-phenyl]prop-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 SJZ "Create component" 2016-12-12 RCSB SJZ "Initial release" 2017-11-08 RCSB #