data_DTS # _chem_comp.id DTS _chem_comp.name "2-{[(S)-phenylsulfinyl]methyl}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-{[(S)-benzenesulfinyl]methyl}benzoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-06 _chem_comp.pdbx_modified_date 2020-06-17 _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 260.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DTS _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 6BJ6 _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 DTS C12 C1 C 0 1 Y N N -1.440 27.376 54.833 4.153 1.381 0.251 C12 DTS 1 DTS C13 C2 C 0 1 Y N N -0.271 26.755 54.859 2.849 1.166 -0.155 C13 DTS 2 DTS C11 C3 C 0 1 Y N N -2.684 26.583 54.495 4.966 0.308 0.565 C11 DTS 3 DTS C10 C4 C 0 1 Y N N -2.575 25.282 54.267 4.475 -0.981 0.472 C10 DTS 4 DTS C9 C5 C 0 1 Y N N -1.238 24.566 54.318 3.171 -1.197 0.067 C9 DTS 5 DTS C8 C6 C 0 1 Y N N -0.142 25.264 54.558 2.357 -0.123 -0.241 C8 DTS 6 DTS C7 C7 C 0 1 N N N 1.636 23.751 56.393 -0.226 -0.387 0.804 C7 DTS 7 DTS C4 C8 C 0 1 Y N N -1.803 22.396 57.402 -3.571 -2.089 0.385 C4 DTS 8 DTS C5 C9 C 0 1 Y N N -0.790 23.218 57.248 -2.227 -1.879 0.639 C5 DTS 9 DTS C6 C10 C 0 1 Y N N 0.494 22.743 56.581 -1.690 -0.614 0.526 C6 DTS 10 DTS C3 C11 C 0 1 Y N N -1.698 20.975 56.954 -4.384 -1.034 0.010 C3 DTS 11 DTS C2 C12 C 0 1 Y N N -0.611 20.537 56.378 -3.859 0.237 -0.107 C2 DTS 12 DTS C1 C13 C 0 1 Y N N 0.577 21.475 56.162 -2.506 0.457 0.154 C1 DTS 13 DTS O2 O1 O 0 1 N N N 2.581 24.590 53.737 0.736 -1.722 -1.275 O2 DTS 14 DTS S S1 S 0 1 N N S 1.485 24.474 54.698 0.695 -0.398 -0.758 S DTS 15 DTS C C14 C 0 1 N N N 1.832 20.903 55.506 -1.937 1.815 0.032 C DTS 16 DTS O1 O2 O 0 1 N N N 2.753 21.651 55.074 -0.741 1.986 0.152 O1 DTS 17 DTS O O3 O 0 1 N N N 1.962 19.655 55.427 -2.746 2.864 -0.213 O DTS 18 DTS H10 H1 H 0 1 N N N -1.505 28.432 55.050 4.538 2.388 0.319 H10 DTS 19 DTS H11 H2 H 0 1 N N N 0.617 27.320 55.100 2.216 2.004 -0.405 H11 DTS 20 DTS H9 H3 H 0 1 N N N -3.646 27.070 54.440 5.984 0.477 0.882 H9 DTS 21 DTS H8 H4 H 0 1 N N N -3.465 24.714 54.038 5.112 -1.819 0.713 H8 DTS 22 DTS H7 H5 H 0 1 N N N -1.183 23.499 54.160 2.788 -2.204 -0.005 H7 DTS 23 DTS H5 H6 H 0 1 N N N 2.605 23.241 56.497 -0.095 0.576 1.297 H5 DTS 24 DTS H6 H7 H 0 1 N N N 1.559 24.548 57.147 0.148 -1.180 1.452 H6 DTS 25 DTS H3 H8 H 0 1 N N N -2.717 22.750 57.855 -3.987 -3.082 0.475 H3 DTS 26 DTS H4 H9 H 0 1 N N N -0.868 24.237 57.597 -1.597 -2.708 0.927 H4 DTS 27 DTS H2 H10 H 0 1 N N N -2.529 20.303 57.108 -5.431 -1.205 -0.192 H2 DTS 28 DTS H1 H11 H 0 1 N N N -0.551 19.509 56.053 -4.495 1.060 -0.400 H1 DTS 29 DTS H12 H12 H 0 1 N N N 2.797 19.448 55.024 -2.328 3.733 -0.285 H12 DTS 30 # # 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 DTS O2 S DOUB N N 1 DTS C10 C9 DOUB Y N 2 DTS C10 C11 SING Y N 3 DTS C9 C8 SING Y N 4 DTS C11 C12 DOUB Y N 5 DTS C8 S SING N N 6 DTS C8 C13 DOUB Y N 7 DTS S C7 SING N N 8 DTS C12 C13 SING Y N 9 DTS O1 C DOUB N N 10 DTS O C SING N N 11 DTS C C1 SING N N 12 DTS C1 C2 DOUB Y N 13 DTS C1 C6 SING Y N 14 DTS C2 C3 SING Y N 15 DTS C7 C6 SING N N 16 DTS C6 C5 DOUB Y N 17 DTS C3 C4 DOUB Y N 18 DTS C5 C4 SING Y N 19 DTS C12 H10 SING N N 20 DTS C13 H11 SING N N 21 DTS C11 H9 SING N N 22 DTS C10 H8 SING N N 23 DTS C9 H7 SING N N 24 DTS C7 H5 SING N N 25 DTS C7 H6 SING N N 26 DTS C4 H3 SING N N 27 DTS C5 H4 SING N N 28 DTS C3 H2 SING N N 29 DTS C2 H1 SING N N 30 DTS O H12 SING N N 31 # # 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 DTS SMILES ACDLabs 12.01 "c1cc(ccc1)S(Cc2ccccc2C(=O)O)=O" DTS InChI InChI 1.03 "InChI=1S/C14H12O3S/c15-14(16)13-9-5-4-6-11(13)10-18(17)12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)/t18-/m0/s1" DTS InChIKey InChI 1.03 NNURJXUOUNBQCY-SFHVURJKSA-N DTS SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1C[S@](=O)c2ccccc2" DTS SMILES CACTVS 3.385 "OC(=O)c1ccccc1C[S](=O)c2ccccc2" DTS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)Cc2ccccc2C(=O)O" DTS SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)Cc2ccccc2C(=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 DTS "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(S)-phenylsulfinyl]methyl}benzoic acid" DTS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(phenylsulfinylmethyl)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 DTS "Create component" 2017-11-06 RCSB DTS "Initial release" 2018-11-07 RCSB DTS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DTS _pdbx_chem_comp_synonyms.name "2-{[(S)-benzenesulfinyl]methyl}benzoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##