data_XLO # _chem_comp.id XLO _chem_comp.name "3-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 Cl 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 274.699 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XLO _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 5U4D _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 XLO C01 C1 C 0 1 Y N N -19.788 1.532 -29.714 4.171 1.304 0.009 C01 XLO 1 XLO C02 C2 C 0 1 Y N N -19.239 1.938 -28.508 3.057 2.121 0.008 C02 XLO 2 XLO C03 C3 C 0 1 Y N N -19.735 1.429 -27.321 1.791 1.571 0.004 C03 XLO 3 XLO C04 C4 C 0 1 Y N N -20.770 0.513 -27.339 1.627 0.183 0.000 C04 XLO 4 XLO C05 C5 C 0 1 Y N N -21.312 0.098 -28.544 2.748 -0.647 -0.000 C05 XLO 5 XLO C06 C6 C 0 1 Y N N -20.824 0.615 -29.732 4.023 -0.085 -0.001 C06 XLO 6 XLO C07 C7 C 0 1 N N N -21.414 0.178 -31.057 5.217 -0.956 -0.001 C07 XLO 7 XLO C08 C8 C 0 1 N N N -21.285 -0.063 -26.043 0.275 -0.403 -0.004 C08 XLO 8 XLO C09 C9 C 0 1 N N N -20.781 0.165 -24.820 -0.803 0.398 -0.003 C09 XLO 9 XLO C10 C10 C 0 1 Y N N -21.316 -0.484 -23.565 -2.155 -0.187 -0.007 C10 XLO 10 XLO C11 C11 C 0 1 Y N N -21.490 -1.868 -23.603 -2.319 -1.575 -0.005 C11 XLO 11 XLO C12 C12 C 0 1 Y N N -21.973 -2.539 -22.501 -3.586 -2.117 -0.009 C12 XLO 12 XLO C13 C13 C 0 1 Y N N -22.263 -1.824 -21.351 -4.700 -1.288 -0.014 C13 XLO 13 XLO C14 C14 C 0 1 Y N N -22.083 -0.448 -21.303 -4.543 0.093 -0.016 C14 XLO 14 XLO C15 C15 C 0 1 Y N N -21.605 0.238 -22.416 -3.280 0.646 -0.006 C15 XLO 15 XLO O01 O1 O 0 1 N N N -22.536 -0.396 -31.097 6.449 -0.411 0.009 O01 XLO 16 XLO O02 O2 O 0 1 N N N -20.775 0.391 -32.122 5.087 -2.164 -0.010 O02 XLO 17 XLO O03 O3 O 0 1 N N N -22.762 -2.513 -20.230 -5.946 -1.828 -0.017 O03 XLO 18 XLO CL1 CL1 CL 0 0 N N N -21.381 1.974 -22.325 -3.086 2.371 -0.001 CL1 XLO 19 XLO H1 H1 H 0 1 N N N -19.406 1.932 -30.642 5.159 1.741 0.012 H1 XLO 20 XLO H2 H2 H 0 1 N N N -18.427 2.649 -28.495 3.177 3.194 0.012 H2 XLO 21 XLO H3 H3 H 0 1 N N N -19.313 1.748 -26.379 0.924 2.216 0.005 H3 XLO 22 XLO H4 H4 H 0 1 N N N -22.113 -0.627 -28.557 2.629 -1.721 -0.003 H4 XLO 23 XLO H5 H5 H 0 1 N N N -22.139 -0.721 -26.105 0.150 -1.475 -0.007 H5 XLO 24 XLO H6 H6 H 0 1 N N N -19.950 0.848 -24.728 -0.679 1.471 0.000 H6 XLO 25 XLO H7 H7 H 0 1 N N N -21.245 -2.416 -24.501 -1.454 -2.221 -0.002 H7 XLO 26 XLO H8 H8 H 0 1 N N N -22.123 -3.608 -22.533 -3.713 -3.190 -0.007 H8 XLO 27 XLO H9 H9 H 0 1 N N N -22.315 0.093 -20.397 -5.413 0.734 -0.021 H9 XLO 28 XLO H10 H10 H 0 1 N N N -22.755 -0.602 -31.998 7.199 -1.021 0.009 H10 XLO 29 XLO H11 H11 H 0 1 N N N -22.913 -1.898 -19.522 -6.310 -1.983 0.865 H11 XLO 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 XLO O02 C07 DOUB N N 1 XLO O01 C07 SING N N 2 XLO C07 C06 SING N N 3 XLO C06 C01 DOUB Y N 4 XLO C06 C05 SING Y N 5 XLO C01 C02 SING Y N 6 XLO C05 C04 DOUB Y N 7 XLO C02 C03 DOUB Y N 8 XLO C04 C03 SING Y N 9 XLO C04 C08 SING N N 10 XLO C08 C09 DOUB N E 11 XLO C09 C10 SING N N 12 XLO C11 C10 DOUB Y N 13 XLO C11 C12 SING Y N 14 XLO C10 C15 SING Y N 15 XLO C12 C13 DOUB Y N 16 XLO C15 CL1 SING N N 17 XLO C15 C14 DOUB Y N 18 XLO C13 C14 SING Y N 19 XLO C13 O03 SING N N 20 XLO C01 H1 SING N N 21 XLO C02 H2 SING N N 22 XLO C03 H3 SING N N 23 XLO C05 H4 SING N N 24 XLO C08 H5 SING N N 25 XLO C09 H6 SING N N 26 XLO C11 H7 SING N N 27 XLO C12 H8 SING N N 28 XLO C14 H9 SING N N 29 XLO O01 H10 SING N N 30 XLO O03 H11 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 XLO SMILES ACDLabs 12.01 "c2ccc(\C=C\c1c(cc(cc1)O)Cl)cc2C(O)=O" XLO InChI InChI 1.03 "InChI=1S/C15H11ClO3/c16-14-9-13(17)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,17H,(H,18,19)/b5-4+" XLO InChIKey InChI 1.03 FFFUYAAIQHIBGO-SNAWJCMRSA-N XLO SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(/C=C/c2cccc(c2)C(O)=O)c(Cl)c1" XLO SMILES CACTVS 3.385 "Oc1ccc(C=Cc2cccc(c2)C(O)=O)c(Cl)c1" XLO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)/C=C/c2ccc(cc2Cl)O" XLO SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)C=Cc2ccc(cc2Cl)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 XLO "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid" XLO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(~{E})-2-(2-chloranyl-4-oxidanyl-phenyl)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 XLO "Create component" 2016-12-07 RCSB XLO "Initial release" 2017-09-27 RCSB #