data_EJD # _chem_comp.id EJD _chem_comp.name "4-(thiophen-3-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-13 _chem_comp.pdbx_modified_date 2019-01-11 _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 204.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EJD _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 6C3J _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 EJD C10 C1 C 0 1 Y N N 3.539 0.436 19.756 -1.830 -0.103 0.004 C10 EJD 1 EJD C13 C2 C 0 1 Y N N 2.784 -0.725 21.719 -3.867 -1.138 0.004 C13 EJD 2 EJD C02 C3 C 0 1 N N N 4.554 5.478 17.177 3.885 0.101 -0.001 C02 EJD 3 EJD C04 C4 C 0 1 Y N N 4.376 4.137 17.841 2.412 0.048 0.001 C04 EJD 4 EJD C05 C5 C 0 1 Y N N 5.137 3.787 18.955 1.669 1.233 0.002 C05 EJD 5 EJD C06 C6 C 0 1 Y N N 4.912 2.570 19.585 0.304 1.183 0.004 C06 EJD 6 EJD C07 C7 C 0 1 Y N N 3.926 1.725 19.086 -0.350 -0.050 0.003 C07 EJD 7 EJD C08 C8 C 0 1 Y N N 3.149 2.098 18.004 0.390 -1.234 0.001 C08 EJD 8 EJD C09 C9 C 0 1 Y N N 3.375 3.303 17.374 1.755 -1.187 -0.005 C09 EJD 9 EJD C11 C10 C 0 1 Y N N 3.300 -0.814 19.172 -2.600 1.000 0.000 C11 EJD 10 EJD C14 C11 C 0 1 Y N N 3.210 0.495 21.163 -2.546 -1.302 0.003 C14 EJD 11 EJD O01 O1 O 0 1 N N N 3.622 5.908 16.439 4.455 1.174 -0.001 O01 EJD 12 EJD O03 O2 O 0 1 N N N 5.528 6.207 17.471 4.600 -1.042 -0.002 O03 EJD 13 EJD S12 S1 S 0 1 Y N N 2.779 -1.797 20.433 -4.253 0.576 -0.005 S12 EJD 14 EJD H1 H1 H 0 1 N N N 2.519 -0.925 22.747 -4.592 -1.938 0.003 H1 EJD 15 EJD H2 H2 H 0 1 N N N 5.897 4.458 19.326 2.175 2.187 0.003 H2 EJD 16 EJD H3 H3 H 0 1 N N N 5.494 2.284 20.449 -0.270 2.098 0.005 H3 EJD 17 EJD H4 H4 H 0 1 N N N 2.364 1.444 17.652 -0.117 -2.188 0.001 H4 EJD 18 EJD H5 H5 H 0 1 N N N 2.776 3.594 16.523 2.328 -2.103 -0.010 H5 EJD 19 EJD H6 H6 H 0 1 N N N 3.424 -1.088 18.135 -2.224 2.013 0.000 H6 EJD 20 EJD H7 H7 H 0 1 N N N 3.285 1.404 21.741 -2.071 -2.273 0.002 H7 EJD 21 EJD H8 H8 H 0 1 N N N 5.422 7.058 17.062 5.563 -0.957 -0.003 H8 EJD 22 # 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 EJD O01 C02 DOUB N N 1 EJD C02 O03 SING N N 2 EJD C02 C04 SING N N 3 EJD C09 C04 DOUB Y N 4 EJD C09 C08 SING Y N 5 EJD C04 C05 SING Y N 6 EJD C08 C07 DOUB Y N 7 EJD C05 C06 DOUB Y N 8 EJD C07 C06 SING Y N 9 EJD C07 C10 SING N N 10 EJD C11 C10 DOUB Y N 11 EJD C11 S12 SING Y N 12 EJD C10 C14 SING Y N 13 EJD S12 C13 SING Y N 14 EJD C14 C13 DOUB Y N 15 EJD C13 H1 SING N N 16 EJD C05 H2 SING N N 17 EJD C06 H3 SING N N 18 EJD C08 H4 SING N N 19 EJD C09 H5 SING N N 20 EJD C11 H6 SING N N 21 EJD C14 H7 SING N N 22 EJD O03 H8 SING N N 23 # 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 EJD SMILES ACDLabs 12.01 "c1(ccsc1)c2ccc(C(O)=O)cc2" EJD InChI InChI 1.03 "InChI=1S/C11H8O2S/c12-11(13)9-3-1-8(2-4-9)10-5-6-14-7-10/h1-7H,(H,12,13)" EJD InChIKey InChI 1.03 FISAUHGRILVMDP-UHFFFAOYSA-N EJD SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(cc1)c2cscc2" EJD SMILES CACTVS 3.385 "OC(=O)c1ccc(cc1)c2cscc2" EJD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2ccsc2)C(=O)O" EJD SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2ccsc2)C(=O)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 EJD "SYSTEMATIC NAME" ACDLabs 12.01 "4-(thiophen-3-yl)benzoic acid" EJD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-thiophen-3-ylbenzoic 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 EJD "Create component" 2018-01-13 RCSB EJD "Initial release" 2019-01-16 RCSB #