data_TOS # _chem_comp.id TOS _chem_comp.name P-SULFINOTOLUENE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 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 1999-07-08 _chem_comp.pdbx_modified_date 2012-01-05 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status OBS _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 156.202 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TOS _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 1PPH _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 TOS S S S 0 1 N N S -5.930 4.107 23.976 2.013 -0.355 0.178 S TOS 1 TOS O1S O1S O 0 1 N N N -6.445 2.728 23.583 2.398 -0.328 -1.190 O1S TOS 2 TOS O2S O2S O 0 1 N N N -7.038 5.067 24.381 2.466 1.005 0.689 O2S TOS 3 TOS C1 C1 C 0 1 Y N N -4.807 4.007 25.383 0.261 -0.186 0.099 C1 TOS 4 TOS C2 C2 C 0 1 Y N N -4.493 5.205 26.005 -0.549 -1.290 0.285 C2 TOS 5 TOS C3 C3 C 0 1 Y N N -3.528 5.241 26.981 -1.924 -1.158 0.224 C3 TOS 6 TOS C4 C4 C 0 1 Y N N -2.887 4.067 27.329 -2.489 0.080 -0.024 C4 TOS 7 TOS C5 C5 C 0 1 Y N N -3.224 2.850 26.735 -1.678 1.184 -0.209 C5 TOS 8 TOS C6 C6 C 0 1 Y N N -4.200 2.817 25.753 -0.304 1.052 -0.143 C6 TOS 9 TOS C C C 0 1 N N N -1.782 4.141 28.386 -3.987 0.224 -0.092 C TOS 10 TOS HOS2 2HOS H 0 0 N N N -6.716 5.926 24.626 3.423 1.087 0.793 HOS2 TOS 11 TOS H2 H2 H 0 1 N N N -5.014 6.135 25.721 -0.108 -2.257 0.479 H2 TOS 12 TOS H3 H3 H 0 1 N N N -3.273 6.193 27.475 -2.557 -2.021 0.369 H3 TOS 13 TOS H5 H5 H 0 1 N N N -2.720 1.917 27.040 -2.119 2.151 -0.403 H5 TOS 14 TOS H6 H6 H 0 1 N N N -4.487 1.864 25.276 0.329 1.916 -0.284 H6 TOS 15 TOS H1 1H H 0 1 N N N -1.264 3.193 28.666 -4.376 0.449 0.901 H1 TOS 16 TOS H2A 2H H 0 1 N N N -1.022 4.893 28.069 -4.243 1.035 -0.774 H2A TOS 17 TOS H3A 3H H 0 1 N N N -2.186 4.623 29.305 -4.426 -0.706 -0.453 H3A TOS 18 # 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 TOS S O1S DOUB N N 1 TOS S O2S SING N N 2 TOS S C1 SING N N 3 TOS O2S HOS2 SING N N 4 TOS C1 C2 DOUB Y N 5 TOS C1 C6 SING Y N 6 TOS C2 C3 SING Y N 7 TOS C2 H2 SING N N 8 TOS C3 C4 DOUB Y N 9 TOS C3 H3 SING N N 10 TOS C4 C5 SING Y N 11 TOS C4 C SING N N 12 TOS C5 C6 DOUB Y N 13 TOS C5 H5 SING N N 14 TOS C6 H6 SING N N 15 TOS C H1 SING N N 16 TOS C H2A SING N N 17 TOS C H3A SING N N 18 # 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 TOS SMILES ACDLabs 10.04 "O=S(O)c1ccc(cc1)C" TOS InChI InChI 1.03 "InChI=1S/C7H8O2S/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3,(H,8,9)" TOS InChIKey InChI 1.03 FXJVNINSOKCNJP-UHFFFAOYSA-N TOS SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)[S](O)=O" TOS SMILES CACTVS 3.385 "Cc1ccc(cc1)[S](O)=O" TOS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "Cc1ccc(cc1)[S@@](=O)O" TOS SMILES "OpenEye OEToolkits" 1.7.5 "Cc1ccc(cc1)S(=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 TOS "SYSTEMATIC NAME" ACDLabs 10.04 "4-methylbenzenesulfinic acid" TOS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-methylbenzenesulfinic 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 TOS "Create component" 1999-07-08 EBI TOS "Modify descriptor" 2011-06-04 RCSB TOS "Obsolete component" 2011-12-12 RCSB TOS "Modify descriptor" 2012-01-05 RCSB TOS "Modify coordinates" 2012-01-05 RCSB #