data_EH2 # _chem_comp.id EH2 _chem_comp.name "2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-22 _chem_comp.pdbx_modified_date 2019-06-21 _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 230.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EH2 _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 6G24 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 EH2 C4 C1 C 0 1 Y N N -1.630 -19.062 17.761 -2.442 0.270 0.002 C4 EH2 1 EH2 C5 C2 C 0 1 N N N -5.006 -18.490 16.520 1.021 -1.089 -0.045 C5 EH2 2 EH2 C7 C3 C 0 1 Y N N -2.503 -18.466 16.813 -1.381 -0.661 0.035 C7 EH2 3 EH2 C8 C4 C 0 1 Y N N -8.157 -20.707 15.909 4.612 0.576 0.015 C8 EH2 4 EH2 C13 C5 C 0 1 Y N N -0.392 -18.464 18.018 -3.760 -0.189 -0.007 C13 EH2 5 EH2 C15 C6 C 0 1 Y N N -0.023 -17.295 17.366 -4.019 -1.543 0.011 C15 EH2 6 EH2 C1 C7 C 0 1 N N N -1.978 -20.292 18.570 -2.160 1.715 -0.017 C1 EH2 7 EH2 C11 C8 C 0 1 Y N N -8.598 -19.439 16.070 4.709 -0.755 -0.091 C11 EH2 8 EH2 C14 C9 C 0 1 Y N N -2.090 -17.301 16.148 -1.668 -2.030 0.058 C14 EH2 9 EH2 C16 C10 C 0 1 Y N N -0.859 -16.729 16.424 -2.977 -2.459 0.037 C16 EH2 10 EH2 C2 C11 C 0 1 N N N -3.809 -19.075 16.517 0.011 -0.197 0.044 C2 EH2 11 EH2 C3 C12 C 0 1 Y N N -6.280 -19.139 16.295 2.409 -0.626 -0.036 C3 EH2 12 EH2 C9 C13 C 0 1 Y N N -7.521 -18.514 16.296 3.510 -1.429 -0.120 C9 EH2 13 EH2 O10 O1 O 0 1 N N N -3.071 -20.311 19.178 -3.168 2.597 -0.167 O10 EH2 14 EH2 O12 O2 O 0 1 N N N -1.145 -21.228 18.612 -1.018 2.113 0.104 O12 EH2 15 EH2 S6 S1 S 0 1 Y N N -6.438 -20.832 16.002 2.921 1.052 0.086 S6 EH2 16 EH2 H1 H1 H 0 1 N N N -5.028 -17.427 16.709 0.804 -2.144 -0.124 H1 EH2 17 EH2 H2 H2 H 0 1 N N N -8.810 -21.551 15.740 5.450 1.256 0.057 H2 EH2 18 EH2 H3 H3 H 0 1 N N N 0.283 -18.916 18.730 -4.578 0.516 -0.028 H3 EH2 19 EH2 H4 H4 H 0 1 N N N 0.922 -16.826 17.597 -5.040 -1.894 0.004 H4 EH2 20 EH2 H5 H5 H 0 1 N N N -9.639 -19.154 16.033 5.660 -1.263 -0.149 H5 EH2 21 EH2 H6 H6 H 0 1 N N N -2.738 -16.846 15.414 -0.864 -2.750 0.078 H6 EH2 22 EH2 H7 H7 H 0 1 N N N -0.552 -15.836 15.900 -3.194 -3.517 0.056 H7 EH2 23 EH2 H8 H8 H 0 1 N N N -3.796 -20.125 16.266 0.228 0.858 0.123 H8 EH2 24 EH2 H9 H9 H 0 1 N N N -7.661 -17.454 16.449 3.445 -2.504 -0.204 H9 EH2 25 EH2 H10 H10 H 0 1 N N N -3.153 -21.127 19.657 -2.934 3.535 -0.173 H10 EH2 26 # # 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 EH2 C8 S6 SING Y N 1 EH2 C8 C11 DOUB Y N 2 EH2 S6 C3 SING Y N 3 EH2 C11 C9 SING Y N 4 EH2 C14 C16 DOUB Y N 5 EH2 C14 C7 SING Y N 6 EH2 C3 C9 DOUB Y N 7 EH2 C3 C5 SING N N 8 EH2 C16 C15 SING Y N 9 EH2 C2 C5 DOUB N E 10 EH2 C2 C7 SING N N 11 EH2 C7 C4 DOUB Y N 12 EH2 C15 C13 DOUB Y N 13 EH2 C4 C13 SING Y N 14 EH2 C4 C1 SING N N 15 EH2 C1 O12 DOUB N N 16 EH2 C1 O10 SING N N 17 EH2 C5 H1 SING N N 18 EH2 C8 H2 SING N N 19 EH2 C13 H3 SING N N 20 EH2 C15 H4 SING N N 21 EH2 C11 H5 SING N N 22 EH2 C14 H6 SING N N 23 EH2 C16 H7 SING N N 24 EH2 C2 H8 SING N N 25 EH2 C9 H9 SING N N 26 EH2 O10 H10 SING N N 27 # # 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 EH2 InChI InChI 1.03 "InChI=1S/C13H10O2S/c14-13(15)12-6-2-1-4-10(12)7-8-11-5-3-9-16-11/h1-9H,(H,14,15)/b8-7+" EH2 InChIKey InChI 1.03 ISSJZCAENPGUEW-BQYQJAHWSA-N EH2 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1\C=C\c2sccc2" EH2 SMILES CACTVS 3.385 "OC(=O)c1ccccc1C=Cc2sccc2" EH2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)/C=C/c2cccs2)C(=O)O" EH2 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C=Cc2cccs2)C(=O)O" # _pdbx_chem_comp_identifier.comp_id EH2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[(~{E})-2-thiophen-2-ylethenyl]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 EH2 "Create component" 2018-03-22 EBI EH2 "Initial release" 2019-06-26 RCSB ##