data_256 # _chem_comp.id 256 _chem_comp.name "PHENYL(SULFO)ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RU79256 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-06-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 216.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 256 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1O4Q _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 256 C1 C1 C 0 1 Y N N 19.257 25.642 20.243 -3.665 0.237 0.258 C1 256 1 256 C2 C2 C 0 1 Y N N 18.210 24.779 19.980 -3.280 0.071 -1.060 C2 256 2 256 C3 C3 C 0 1 Y N N 17.282 25.171 19.034 -1.950 -0.140 -1.370 C3 256 3 256 C4 C4 C 0 1 Y N N 17.423 26.442 18.445 -1.004 -0.185 -0.363 C4 256 4 256 C5 C5 C 0 1 Y N N 18.521 27.283 18.685 -1.389 -0.025 0.955 C5 256 5 256 C6 C6 C 0 1 Y N N 19.448 26.893 19.628 -2.719 0.191 1.265 C6 256 6 256 C7 C7 C 0 1 N N R 16.375 26.992 17.570 0.446 -0.416 -0.702 C7 256 7 256 C8 C8 C 0 1 N N N 16.868 27.189 16.086 0.928 -1.671 -0.021 C8 256 8 256 O9 O9 O 0 1 N N N 16.434 26.058 15.395 1.898 -2.409 -0.583 O9 256 9 256 S10 S10 S 0 1 N N N 15.494 28.445 18.042 1.432 0.997 -0.133 S10 256 10 256 O12 O12 O 0 1 N N N 14.406 28.519 16.850 1.179 1.013 1.368 O12 256 11 256 O13 O13 O 0 1 N N N 17.413 28.145 15.581 0.440 -2.014 1.030 O13 256 12 256 O14 O14 O 0 1 N N N 16.373 29.610 17.999 2.825 0.730 -0.214 O14 256 13 256 O15 O15 O 0 1 N N N 14.932 28.249 19.357 0.873 2.231 -0.560 O15 256 14 256 H1 H1 H 0 1 N N N 19.991 25.309 20.996 -4.704 0.403 0.500 H1 256 15 256 H2 H2 H 0 1 N N N 18.118 23.813 20.505 -4.019 0.108 -1.846 H2 256 16 256 H3 H3 H 0 1 N N N 16.457 24.492 18.758 -1.650 -0.269 -2.400 H3 256 17 256 H5 H5 H 0 1 N N N 18.653 28.233 18.141 -0.650 -0.061 1.741 H5 256 18 256 H6 H6 H 0 1 N N N 20.299 27.548 19.877 -3.019 0.320 2.294 H6 256 19 256 H7 H7 H 0 1 N N N 15.627 26.173 17.683 0.555 -0.523 -1.781 H7 256 20 256 H9 H9 H 0 1 N N N 16.731 26.176 14.500 2.207 -3.215 -0.147 H9 256 21 256 H12 H12 H 0 1 N N N 13.931 29.301 17.104 1.685 1.754 1.729 H12 256 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 256 C1 C2 DOUB Y N 1 256 C1 C6 SING Y N 2 256 C1 H1 SING N N 3 256 C2 C3 SING Y N 4 256 C2 H2 SING N N 5 256 C3 C4 DOUB Y N 6 256 C3 H3 SING N N 7 256 C4 C5 SING Y N 8 256 C4 C7 SING N N 9 256 C5 C6 DOUB Y N 10 256 C5 H5 SING N N 11 256 C6 H6 SING N N 12 256 C7 C8 SING N N 13 256 C7 S10 SING N N 14 256 C7 H7 SING N N 15 256 C8 O9 SING N N 16 256 C8 O13 DOUB N N 17 256 O9 H9 SING N N 18 256 S10 O12 SING N N 19 256 S10 O14 DOUB N N 20 256 S10 O15 DOUB N N 21 256 O12 H12 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 256 SMILES ACDLabs 10.04 "O=S(=O)(O)C(C(=O)O)c1ccccc1" 256 SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@@H](c1ccccc1)[S](O)(=O)=O" 256 SMILES CACTVS 3.341 "OC(=O)[CH](c1ccccc1)[S](O)(=O)=O" 256 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@H](C(=O)O)S(=O)(=O)O" 256 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(C(=O)O)S(=O)(=O)O" 256 InChI InChI 1.03 "InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/t7-/m1/s1" 256 InChIKey InChI 1.03 USNMCXDGQQVYSW-SSDOTTSWSA-N # # 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 256 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-phenyl(sulfo)ethanoic acid" 256 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-phenyl-2-sulfo-ethanoic 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 256 "Create component" 2003-06-20 RCSB 256 "Modify descriptor" 2011-06-04 RCSB 256 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 256 _pdbx_chem_comp_synonyms.name RU79256 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##