data_XOS # _chem_comp.id XOS _chem_comp.name "3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-07 _chem_comp.pdbx_modified_date 2017-09-22 _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 240.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XOS _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 5U4B _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 XOS C01 C1 C 0 1 Y N N -22.528 1.467 -1.417 -3.856 -1.320 -0.010 C01 XOS 1 XOS C02 C2 C 0 1 Y N N -21.629 0.412 -1.446 -3.590 0.052 -0.002 C02 XOS 2 XOS C03 C3 C 0 1 Y N N -21.348 -0.229 -2.645 -2.272 0.502 0.006 C03 XOS 3 XOS C04 C4 C 0 1 Y N N -21.968 0.195 -3.813 -1.226 -0.421 0.007 C04 XOS 4 XOS C05 C5 C 0 1 Y N N -22.872 1.245 -3.778 -1.508 -1.791 -0.001 C05 XOS 5 XOS C06 C6 C 0 1 Y N N -23.150 1.882 -2.583 -2.817 -2.229 -0.004 C06 XOS 6 XOS C07 C7 C 0 1 N N N -21.696 -0.489 -5.134 0.172 0.045 0.010 C07 XOS 7 XOS C08 C8 C 0 1 N N N -21.997 0.002 -6.347 1.177 -0.845 0.005 C08 XOS 8 XOS C09 C9 C 0 1 Y N N -21.736 -0.730 -7.644 2.575 -0.379 0.008 C09 XOS 9 XOS C10 C10 C 0 1 Y N N -21.962 -2.093 -7.655 3.623 -1.304 0.003 C10 XOS 10 XOS C11 C11 C 0 1 Y N N -21.746 -2.831 -8.798 4.928 -0.863 0.005 C11 XOS 11 XOS C12 C12 C 0 1 Y N N -21.308 -2.203 -9.942 5.204 0.499 0.012 C12 XOS 12 XOS C13 C13 C 0 1 Y N N -21.084 -0.832 -9.951 4.166 1.422 0.018 C13 XOS 13 XOS C14 C14 C 0 1 Y N N -21.299 -0.090 -8.796 2.857 0.990 0.010 C14 XOS 14 XOS C15 C15 C 0 1 N N N -20.957 -0.027 -0.162 -4.704 1.022 -0.003 C15 XOS 15 XOS O01 O1 O 0 1 N N N -21.097 -2.984 -11.083 6.492 0.929 0.014 O01 XOS 16 XOS O02 O2 O 0 1 N N N -20.027 -0.877 -0.188 -4.471 2.214 0.003 O02 XOS 17 XOS O03 O3 O 0 1 N N N -21.325 0.469 0.937 -5.978 0.585 -0.012 O03 XOS 18 XOS H1 H1 H 0 1 N N N -22.744 1.966 -0.484 -4.878 -1.670 -0.016 H1 XOS 19 XOS H2 H2 H 0 1 N N N -20.651 -1.053 -2.669 -2.060 1.561 0.012 H2 XOS 20 XOS H3 H3 H 0 1 N N N -23.360 1.566 -4.686 -0.700 -2.507 -0.001 H3 XOS 21 XOS H4 H4 H 0 1 N N N -23.852 2.703 -2.559 -3.029 -3.288 -0.009 H4 XOS 22 XOS H5 H5 H 0 1 N N N -21.218 -1.457 -5.099 0.388 1.103 0.016 H5 XOS 23 XOS H6 H6 H 0 1 N N N -22.453 0.979 -6.399 0.961 -1.903 -0.001 H6 XOS 24 XOS H7 H7 H 0 1 N N N -22.311 -2.585 -6.759 3.409 -2.362 -0.003 H7 XOS 25 XOS H8 H8 H 0 1 N N N -21.919 -3.897 -8.797 5.739 -1.577 0.001 H8 XOS 26 XOS H9 H9 H 0 1 N N N -20.744 -0.344 -10.853 4.385 2.479 0.023 H9 XOS 27 XOS H10 H10 H 0 1 N N N -21.128 0.976 -8.794 2.051 1.709 0.014 H10 XOS 28 XOS H11 H11 H 0 1 N N N -21.301 -3.891 -10.888 6.865 1.058 -0.869 H11 XOS 29 XOS H12 H12 H 0 1 N N N -20.806 0.100 1.641 -6.673 1.258 -0.012 H12 XOS 30 # 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 XOS O01 C12 SING N N 1 XOS C13 C12 DOUB Y N 2 XOS C13 C14 SING Y N 3 XOS C12 C11 SING Y N 4 XOS C11 C10 DOUB Y N 5 XOS C14 C09 DOUB Y N 6 XOS C10 C09 SING Y N 7 XOS C09 C08 SING N N 8 XOS C08 C07 DOUB N E 9 XOS C07 C04 SING N N 10 XOS C04 C05 DOUB Y N 11 XOS C04 C03 SING Y N 12 XOS C05 C06 SING Y N 13 XOS C03 C02 DOUB Y N 14 XOS C06 C01 DOUB Y N 15 XOS C02 C01 SING Y N 16 XOS C02 C15 SING N N 17 XOS O02 C15 DOUB N N 18 XOS C15 O03 SING N N 19 XOS C01 H1 SING N N 20 XOS C03 H2 SING N N 21 XOS C05 H3 SING N N 22 XOS C06 H4 SING N N 23 XOS C07 H5 SING N N 24 XOS C08 H6 SING N N 25 XOS C10 H7 SING N N 26 XOS C11 H8 SING N N 27 XOS C13 H9 SING N N 28 XOS C14 H10 SING N N 29 XOS O01 H11 SING N N 30 XOS O03 H12 SING N N 31 # 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 XOS SMILES ACDLabs 12.01 "c1c(C(O)=O)cc(cc1)[C@H]=[C@H]c2ccc(cc2)O" XOS InChI InChI 1.03 "InChI=1S/C15H12O3/c16-14-8-6-11(7-9-14)4-5-12-2-1-3-13(10-12)15(17)18/h1-10,16H,(H,17,18)/b5-4+" XOS InChIKey InChI 1.03 KNXROYFVTYZPCH-SNAWJCMRSA-N XOS SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(/C=C/c2ccc(O)cc2)c1" XOS SMILES CACTVS 3.385 "OC(=O)c1cccc(C=Cc2ccc(O)cc2)c1" XOS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)/C=C/c2ccc(cc2)O" XOS SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)C=Cc2ccc(cc2)O" # 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 XOS "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid" XOS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(~{E})-2-(4-hydroxyphenyl)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 XOS "Create component" 2016-12-07 RCSB XOS "Initial release" 2017-09-27 RCSB #