data_81M # _chem_comp.id 81M _chem_comp.name "4-(ethylsulfanyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 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 2016-12-14 _chem_comp.pdbx_modified_date 2018-06-08 _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 182.239 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 81M _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 5U6U _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 81M C10 C1 C 0 1 N N N 4.623 5.232 17.135 -3.283 -0.210 -0.001 C10 81M 1 81M C01 C2 C 0 1 N N N 2.398 0.104 21.094 4.851 -0.857 0.002 C01 81M 2 81M C02 C3 C 0 1 N N N 2.580 -0.620 19.765 3.322 -0.930 0.002 C02 81M 3 81M S03 S1 S 0 1 N N N 4.247 -0.455 19.178 2.637 0.750 -0.000 S03 81M 4 81M C04 C4 C 0 1 Y N N 4.414 1.241 18.626 0.898 0.468 0.000 C04 81M 5 81M C05 C5 C 0 1 Y N N 5.407 2.090 19.083 0.018 1.548 -0.001 C05 81M 6 81M C06 C6 C 0 1 Y N N 5.466 3.389 18.591 -1.331 1.333 -0.002 C06 81M 7 81M C07 C7 C 0 1 Y N N 4.545 3.824 17.654 -1.829 0.026 -0.001 C07 81M 8 81M C08 C8 C 0 1 Y N N 3.556 2.976 17.191 -0.943 -1.057 0.000 C08 81M 9 81M C09 C9 C 0 1 Y N N 3.507 1.687 17.687 0.405 -0.835 -0.005 C09 81M 10 81M O11 O1 O 0 1 N N N 5.655 5.889 17.397 -3.762 -1.470 -0.000 O11 81M 11 81M O12 O2 O 0 1 N N N 3.652 5.713 16.488 -4.051 0.732 0.004 O12 81M 12 81M H1 H1 H 0 1 N N N 1.359 -0.013 21.436 5.189 -0.326 0.891 H1 81M 13 81M H2 H2 H 0 1 N N N 3.081 -0.325 21.842 5.263 -1.866 0.003 H2 81M 14 81M H3 H3 H 0 1 N N N 2.623 1.173 20.963 5.189 -0.327 -0.889 H3 81M 15 81M H4 H4 H 0 1 N N N 1.892 -0.189 19.023 2.984 -1.461 -0.888 H4 81M 16 81M H5 H5 H 0 1 N N N 2.350 -1.687 19.902 2.984 -1.460 0.892 H5 81M 17 81M H6 H6 H 0 1 N N N 6.127 1.748 19.812 0.403 2.557 -0.001 H6 81M 18 81M H7 H7 H 0 1 N N N 6.234 4.062 18.942 -2.012 2.171 -0.002 H7 81M 19 81M H8 H8 H 0 1 N N N 2.838 3.313 16.458 -1.325 -2.067 0.001 H8 81M 20 81M H9 H9 H 0 1 N N N 2.741 1.014 17.331 1.089 -1.671 -0.004 H9 81M 21 81M H10 H10 H 0 1 N N N 5.573 6.765 17.038 -4.723 -1.574 -0.000 H10 81M 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 81M O12 C10 DOUB N N 1 81M C10 O11 SING N N 2 81M C10 C07 SING N N 3 81M C08 C07 DOUB Y N 4 81M C08 C09 SING Y N 5 81M C07 C06 SING Y N 6 81M C09 C04 DOUB Y N 7 81M C06 C05 DOUB Y N 8 81M C04 C05 SING Y N 9 81M C04 S03 SING N N 10 81M S03 C02 SING N N 11 81M C02 C01 SING N N 12 81M C01 H1 SING N N 13 81M C01 H2 SING N N 14 81M C01 H3 SING N N 15 81M C02 H4 SING N N 16 81M C02 H5 SING N N 17 81M C05 H6 SING N N 18 81M C06 H7 SING N N 19 81M C08 H8 SING N N 20 81M C09 H9 SING N N 21 81M O11 H10 SING N N 22 # 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 81M SMILES ACDLabs 12.01 "C(O)(c1ccc(SCC)cc1)=O" 81M InChI InChI 1.03 "InChI=1S/C9H10O2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)" 81M InChIKey InChI 1.03 LDYCQBKCUOVGDA-UHFFFAOYSA-N 81M SMILES_CANONICAL CACTVS 3.385 "CCSc1ccc(cc1)C(O)=O" 81M SMILES CACTVS 3.385 "CCSc1ccc(cc1)C(O)=O" 81M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCSc1ccc(cc1)C(=O)O" 81M SMILES "OpenEye OEToolkits" 2.0.6 "CCSc1ccc(cc1)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 81M "SYSTEMATIC NAME" ACDLabs 12.01 "4-(ethylsulfanyl)benzoic acid" 81M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-ethylsulfanylbenzoic 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 81M "Create component" 2016-12-14 RCSB 81M "Initial release" 2018-06-13 RCSB #