data_S5Z # _chem_comp.id S5Z _chem_comp.name "4-phenyl-2-(sulfanylmethyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-21 _chem_comp.pdbx_modified_date 2017-06-02 _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 244.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S5Z _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 5K48 _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 S5Z C10 C1 C 0 1 Y N N -25.914 4.502 60.270 4.387 1.380 0.300 C10 S5Z 1 S5Z C13 C2 C 0 1 Y N N -28.606 5.106 60.410 3.423 -1.145 -0.318 C13 S5Z 2 S5Z C15 C3 C 0 1 Y N N -28.037 9.765 58.959 -1.161 0.401 0.421 C15 S5Z 3 S5Z O01 O1 O 0 1 N N N -28.899 12.593 59.660 -3.880 -0.218 0.338 O01 S5Z 4 S5Z C02 C4 C 0 1 N N N -29.691 11.635 59.718 -3.103 -1.133 0.156 C02 S5Z 5 S5Z O03 O2 O 0 1 N N N -30.946 11.719 59.733 -3.568 -2.387 -0.014 O03 S5Z 6 S5Z C04 C5 C 0 1 Y N N -29.092 10.218 59.773 -1.651 -0.873 0.120 C04 S5Z 7 S5Z C05 C6 C 0 1 Y N N -29.644 9.329 60.685 -0.765 -1.900 -0.214 C05 S5Z 8 S5Z C06 C7 C 0 1 Y N N -29.188 8.021 60.817 0.590 -1.656 -0.247 C06 S5Z 9 S5Z C07 C8 C 0 1 Y N N -28.144 7.558 60.027 1.077 -0.384 0.053 C07 S5Z 10 S5Z C08 C9 C 0 1 Y N N -27.702 6.154 60.194 2.536 -0.122 0.016 C08 S5Z 11 S5Z C09 C10 C 0 1 Y N N -26.342 5.818 60.124 3.028 1.144 0.331 C09 S5Z 12 S5Z C11 C11 C 0 1 Y N N -26.824 3.477 60.488 5.261 0.364 -0.042 C11 S5Z 13 S5Z C12 C12 C 0 1 Y N N -28.175 3.788 60.558 4.780 -0.896 -0.350 C12 S5Z 14 S5Z C14 C13 C 0 1 Y N N -27.585 8.444 59.100 0.193 0.642 0.387 C14 S5Z 15 S5Z C16 C14 C 0 1 N N N -27.390 10.650 57.949 -2.116 1.512 0.775 C16 S5Z 16 S5Z S17 S1 S 0 1 N N N -26.844 9.763 56.486 -2.771 2.254 -0.745 S17 S5Z 17 S5Z H1 H1 H 0 1 N N N -24.860 4.275 60.213 4.769 2.362 0.539 H1 S5Z 18 S5Z H2 H2 H 0 1 N N N -29.662 5.324 60.463 3.047 -2.129 -0.559 H2 S5Z 19 S5Z H3 H3 H 0 1 N N N -31.203 12.633 59.693 -4.527 -2.508 0.017 H3 S5Z 20 S5Z H4 H4 H 0 1 N N N -30.456 9.664 61.314 -1.142 -2.885 -0.445 H4 S5Z 21 S5Z H5 H5 H 0 1 N N N -29.649 7.362 61.538 1.275 -2.450 -0.505 H5 S5Z 22 S5Z H6 H6 H 0 1 N N N -25.613 6.596 59.953 2.347 1.938 0.598 H6 S5Z 23 S5Z H7 H7 H 0 1 N N N -26.487 2.457 60.601 6.324 0.555 -0.069 H7 S5Z 24 S5Z H8 H8 H 0 1 N N N -28.898 3.004 60.728 5.467 -1.687 -0.609 H8 S5Z 25 S5Z H9 H9 H 0 1 N N N -26.778 8.099 58.471 0.572 1.627 0.619 H9 S5Z 26 S5Z H10 H10 H 0 1 N N N -26.517 11.132 58.413 -2.939 1.109 1.366 H10 S5Z 27 S5Z H11 H11 H 0 1 N N N -28.114 11.420 57.643 -1.591 2.272 1.354 H11 S5Z 28 S5Z H12 H12 H 0 1 N N N -26.326 10.716 55.769 -3.594 3.213 -0.283 H12 S5Z 29 # 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 S5Z S17 C16 SING N N 1 S5Z C16 C15 SING N N 2 S5Z C15 C14 DOUB Y N 3 S5Z C15 C04 SING Y N 4 S5Z C14 C07 SING Y N 5 S5Z O01 C02 DOUB N N 6 S5Z C02 O03 SING N N 7 S5Z C02 C04 SING N N 8 S5Z C04 C05 DOUB Y N 9 S5Z C07 C08 SING N N 10 S5Z C07 C06 DOUB Y N 11 S5Z C09 C08 DOUB Y N 12 S5Z C09 C10 SING Y N 13 S5Z C08 C13 SING Y N 14 S5Z C10 C11 DOUB Y N 15 S5Z C13 C12 DOUB Y N 16 S5Z C11 C12 SING Y N 17 S5Z C05 C06 SING Y N 18 S5Z C10 H1 SING N N 19 S5Z C13 H2 SING N N 20 S5Z O03 H3 SING N N 21 S5Z C05 H4 SING N N 22 S5Z C06 H5 SING N N 23 S5Z C09 H6 SING N N 24 S5Z C11 H7 SING N N 25 S5Z C12 H8 SING N N 26 S5Z C14 H9 SING N N 27 S5Z C16 H10 SING N N 28 S5Z C16 H11 SING N N 29 S5Z S17 H12 SING N N 30 # 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 S5Z InChI InChI 1.03 "InChI=1S/C14H12O2S/c15-14(16)13-7-6-11(8-12(13)9-17)10-4-2-1-3-5-10/h1-8,17H,9H2,(H,15,16)" S5Z InChIKey InChI 1.03 OJGNJYVRHUYKQS-UHFFFAOYSA-N S5Z SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(cc1CS)c2ccccc2" S5Z SMILES CACTVS 3.385 "OC(=O)c1ccc(cc1CS)c2ccccc2" S5Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)c2ccc(c(c2)CS)C(=O)O" S5Z SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)c2ccc(c(c2)CS)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 S5Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-phenyl-2-(sulfanylmethyl)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 S5Z "Create component" 2016-05-21 EBI S5Z "Other modification" 2016-06-02 RCSB S5Z "Initial release" 2017-06-07 RCSB #