data_159
# 
_chem_comp.id                                    159 
_chem_comp.name                                  "2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-01-16 
_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                        277.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     159 
_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        1NME 
_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 
159 O5  O5  O 0 1 N N N 41.766 99.894  23.192 0.482  -2.158 3.576  O5  159 1  
159 C12 C12 C 0 1 N N N 42.919 99.472  23.305 -0.319 -1.075 3.571  C12 159 2  
159 O4  O4  O 0 1 N N N 43.857 100.200 22.945 -1.092 -0.888 4.489  O4  159 3  
159 C8  C8  C 0 1 Y N N 43.147 98.091  23.854 -0.258 -0.118 2.452  C8  159 4  
159 C9  C9  C 0 1 Y N N 44.408 97.534  23.876 -1.094 1.006  2.440  C9  159 5  
159 C10 C10 C 0 1 Y N N 44.622 96.252  24.374 -1.024 1.904  1.385  C10 159 6  
159 C11 C11 C 0 1 Y N N 43.551 95.510  24.856 -0.142 1.682  0.346  C11 159 7  
159 O3  O3  O 0 1 N N N 45.422 98.241  23.422 -1.960 1.222  3.461  O3  159 8  
159 C7  C7  C 0 1 Y N N 42.075 97.342  24.330 0.629  -0.329 1.394  C7  159 9  
159 C6  C6  C 0 1 Y N N 42.268 96.053  24.837 0.682  0.569  0.351  C6  159 10 
159 S2  S2  S 0 1 N N N 41.007 95.216  25.388 1.802  0.301  -0.981 S2  159 11 
159 O1  O1  O 0 1 N N N 40.158 96.154  26.329 2.011  1.576  -1.572 O1  159 12 
159 O2  O2  O 0 1 N N N 41.513 93.924  26.147 2.822  -0.542 -0.465 O2  159 13 
159 N1  N1  N 0 1 N N N 40.111 94.728  24.151 1.008  -0.598 -2.122 N1  159 14 
159 C5  C5  C 0 1 N N N 40.694 93.778  23.215 -0.213 -0.081 -2.743 C5  159 15 
159 C4  C4  C 0 1 N N N 39.866 92.505  23.072 -0.742 -1.100 -3.754 C4  159 16 
159 S1  S1  S 0 1 N N N 38.103 92.905  22.893 -2.256 -0.460 -4.522 S1  159 17 
159 HO5 HO5 H 0 1 N N N 41.048 99.337  23.468 0.442  -2.787 4.310  HO5 159 18 
159 H10 H10 H 0 1 N N N 45.639 95.825  24.387 -1.662 2.774  1.374  H10 159 19 
159 H11 H11 H 0 1 N N N 43.719 94.494  25.252 -0.094 2.382  -0.475 H11 159 20 
159 HO3 HO3 H 0 1 N N N 46.291 97.857  23.437 -2.790 0.788  3.221  HO3 159 21 
159 H7  H7  H 0 1 N N N 41.061 97.775  24.305 1.274  -1.196 1.394  H7  159 22 
159 H1  H1  H 0 1 N N N 39.780 95.544  23.636 1.353  -1.468 -2.380 H1  159 23 
159 H51 1H5 H 0 1 N N N 41.748 93.540  23.492 -0.966 0.091  -1.974 H51 159 24 
159 H52 2H5 H 0 1 N N N 40.871 94.253  22.222 0.006  0.856  -3.254 H52 159 25 
159 H41 1H4 H 0 1 N N N 40.046 91.797  23.915 0.010  -1.274 -4.523 H41 159 26 
159 H42 2H4 H 0 1 N N N 40.232 91.865  22.236 -0.962 -2.038 -3.243 H42 159 27 
159 HS1 HS1 H 0 1 N N N 37.587 92.112  22.804 -2.546 -1.479 -5.351 HS1 159 28 
# 
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 
159 O5  C12 SING N N 1  
159 O5  HO5 SING N N 2  
159 C12 O4  DOUB N N 3  
159 C12 C8  SING N N 4  
159 C8  C9  DOUB Y N 5  
159 C8  C7  SING Y N 6  
159 C9  C10 SING Y N 7  
159 C9  O3  SING N N 8  
159 C10 C11 DOUB Y N 9  
159 C10 H10 SING N N 10 
159 C11 C6  SING Y N 11 
159 C11 H11 SING N N 12 
159 O3  HO3 SING N N 13 
159 C7  C6  DOUB Y N 14 
159 C7  H7  SING N N 15 
159 C6  S2  SING N N 16 
159 S2  O1  DOUB N N 17 
159 S2  O2  DOUB N N 18 
159 S2  N1  SING N N 19 
159 N1  C5  SING N N 20 
159 N1  H1  SING N N 21 
159 C5  C4  SING N N 22 
159 C5  H51 SING N N 23 
159 C5  H52 SING N N 24 
159 C4  S1  SING N N 25 
159 C4  H41 SING N N 26 
159 C4  H42 SING N N 27 
159 S1  HS1 SING N N 28 
# 
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 
159 SMILES           ACDLabs              10.04 O=C(O)c1cc(ccc1O)S(=O)(=O)NCCS                                                                          
159 InChI            InChI                1.02b InChI=1/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)/f/h12H 
159 InChIKey         InChI                1.02b UCQUNSCHVXCSCJ-XWKXFZRBCS                                                                               
159 SMILES_CANONICAL CACTVS               3.341 OC(=O)c1cc(ccc1O)[S](=O)(=O)NCCS                                                                        
159 SMILES           CACTVS               3.341 OC(=O)c1cc(ccc1O)[S](=O)(=O)NCCS                                                                        
159 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1S(=O)(=O)NCCS)C(=O)O)O                                                                        
159 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1S(=O)(=O)NCCS)C(=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 
159 "SYSTEMATIC NAME" ACDLabs              10.04 "2-hydroxy-5-[(2-sulfanylethyl)sulfamoyl]benzoic acid" 
159 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-hydroxy-5-(2-sulfanylethylsulfamoyl)benzoic acid"   
# 
