data_OVP # _chem_comp.id OVP _chem_comp.name "3-(methylsulfanyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 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 2019-07-09 _chem_comp.pdbx_modified_date 2019-11-22 _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 168.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OVP _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 6PQD _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 OVP C01 C1 C 0 1 N N N 3.142 -1.126 19.006 -3.900 0.186 0.005 C01 OVP 1 OVP C03 C2 C 0 1 Y N N 4.155 1.574 18.245 -1.111 -0.049 -0.004 C03 OVP 2 OVP C04 C3 C 0 1 Y N N 5.162 1.385 19.176 -1.216 1.337 -0.003 C04 OVP 3 OVP C05 C4 C 0 1 Y N N 6.044 2.413 19.480 -0.077 2.121 -0.001 C05 OVP 4 OVP C06 C5 C 0 1 Y N N 5.911 3.627 18.827 1.171 1.534 0.001 C06 OVP 5 OVP C07 C6 C 0 1 Y N N 4.898 3.802 17.890 1.288 0.142 -0.000 C07 OVP 6 OVP C08 C7 C 0 1 Y N N 4.025 2.776 17.583 0.140 -0.650 -0.003 C08 OVP 7 OVP C09 C8 C 0 1 N N N 4.759 5.125 17.158 2.624 -0.489 0.001 C09 OVP 8 OVP O10 O1 O 0 1 N N N 3.814 5.308 16.343 2.724 -1.700 0.000 O10 OVP 9 OVP O11 O2 O 0 1 N N N 5.612 6.022 17.364 3.731 0.277 0.002 O11 OVP 10 OVP S02 S1 S 0 1 N N N 3.013 0.234 17.820 -2.566 -1.043 -0.000 S02 OVP 11 OVP H1 H1 H 0 1 N N N 2.440 -1.925 18.726 -4.863 -0.324 0.008 H1 OVP 12 OVP H2 H2 H 0 1 N N N 4.168 -1.521 19.000 -3.816 0.809 0.895 H2 OVP 13 OVP H3 H3 H 0 1 N N N 2.896 -0.758 20.013 -3.821 0.811 -0.885 H3 OVP 14 OVP H4 H4 H 0 1 N N N 5.262 0.430 19.670 -2.190 1.803 -0.004 H4 OVP 15 OVP H5 H5 H 0 1 N N N 6.822 2.268 20.215 -0.166 3.198 -0.001 H5 OVP 16 OVP H6 H6 H 0 1 N N N 6.592 4.436 19.045 2.058 2.150 0.002 H6 OVP 17 OVP H7 H7 H 0 1 N N N 3.255 2.913 16.838 0.224 -1.727 -0.004 H7 OVP 18 OVP H8 H8 H 0 1 N N N 5.409 6.781 16.830 4.583 -0.181 0.003 H8 OVP 19 # # 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 OVP O10 C09 DOUB N N 1 OVP C09 O11 SING N N 2 OVP C09 C07 SING N N 3 OVP C08 C07 DOUB Y N 4 OVP C08 C03 SING Y N 5 OVP S02 C03 SING N N 6 OVP S02 C01 SING N N 7 OVP C07 C06 SING Y N 8 OVP C03 C04 DOUB Y N 9 OVP C06 C05 DOUB Y N 10 OVP C04 C05 SING Y N 11 OVP C01 H1 SING N N 12 OVP C01 H2 SING N N 13 OVP C01 H3 SING N N 14 OVP C04 H4 SING N N 15 OVP C05 H5 SING N N 16 OVP C06 H6 SING N N 17 OVP C08 H7 SING N N 18 OVP O11 H8 SING N N 19 # # 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 OVP SMILES ACDLabs 12.01 "CSc1cccc(c1)C(O)=O" OVP InChI InChI 1.03 "InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)" OVP InChIKey InChI 1.03 PZGADOOBMVLBJE-UHFFFAOYSA-N OVP SMILES_CANONICAL CACTVS 3.385 "CSc1cccc(c1)C(O)=O" OVP SMILES CACTVS 3.385 "CSc1cccc(c1)C(O)=O" OVP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CSc1cccc(c1)C(=O)O" OVP SMILES "OpenEye OEToolkits" 2.0.7 "CSc1cccc(c1)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 OVP "SYSTEMATIC NAME" ACDLabs 12.01 "3-(methylsulfanyl)benzoic acid" OVP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-methylsulfanylbenzoic 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 OVP "Create component" 2019-07-09 RCSB OVP "Initial release" 2019-11-27 RCSB ##