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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h9,11H 
256 InChIKey         InChI                1.02b USNMCXDGQQVYSW-VYWVYUNQDR                                                                           
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                                                                       
# 
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" 
# 
