data_BNS
# 
_chem_comp.id                                    BNS 
_chem_comp.name                                  "benzenesulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 O3 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                    2011-06-04 
_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                        158.175 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BNS 
_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        1MEM 
_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 
BNS C1  C1  C 0 1 Y N N 15.866 8.793  -0.030 -3.114 -0.000 -0.052 C1  BNS 1  
BNS C2  C2  C 0 1 Y N N 16.272 9.914  0.695  -2.423 -1.197 -0.030 C2  BNS 2  
BNS C3  C3  C 0 1 Y N N 16.790 9.775  1.994  -1.041 -1.197 0.014  C3  BNS 3  
BNS C4  C4  C 0 1 Y N N 16.931 8.502  2.593  -0.351 0.000  0.035  C4  BNS 4  
BNS S1  S1  S 0 1 N N N 17.093 8.339  4.349  1.411  0.000  0.092  S1  BNS 5  
BNS O1  O1  O 0 1 N N N 15.807 8.974  4.966  1.794  1.250  0.648  O1  BNS 6  
BNS O2  O2  O 0 1 N N N 18.323 9.217  4.677  1.794  -1.249 0.650  O2  BNS 7  
BNS C5  C5  C 0 1 Y N N 16.510 7.379  1.819  -1.041 1.197  0.012  C5  BNS 8  
BNS C6  C6  C 0 1 Y N N 15.983 7.530  0.527  -2.423 1.197  -0.030 C6  BNS 9  
BNS H1  H1  H 0 1 N N N 15.461 8.910  -1.024 -4.193 -0.000 -0.090 H1  BNS 10 
BNS H2  H2  H 0 1 N N N 16.187 10.896 0.254  -2.963 -2.132 -0.047 H2  BNS 11 
BNS H3  H3  H 0 1 N N N 17.086 10.656 2.544  -0.502 -2.132 0.032  H3  BNS 12 
BNS H5  H5  H 0 1 N N N 16.599 6.388  2.238  -0.502 2.132  0.029  H5  BNS 13 
BNS H6  H6  H 0 1 N N N 15.669 6.662  -0.033 -2.963 2.132  -0.047 H6  BNS 14 
BNS O3  O3  O 0 1 N Y N 17.270 6.767  4.915  1.907  -0.001 -1.347 O3  BNS 15 
BNS H61 H61 H 0 1 N Y N 16.554 6.560  5.504  2.871  -0.001 -1.430 H61 BNS 16 
# 
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 
BNS C1 C2  DOUB Y N 1  
BNS C1 C6  SING Y N 2  
BNS C1 H1  SING N N 3  
BNS C2 C3  SING Y N 4  
BNS C2 H2  SING N N 5  
BNS C3 C4  DOUB Y N 6  
BNS C3 H3  SING N N 7  
BNS C4 S1  SING N N 8  
BNS C4 C5  SING Y N 9  
BNS S1 O1  DOUB N N 10 
BNS S1 O2  DOUB N N 11 
BNS C5 C6  DOUB Y N 12 
BNS C5 H5  SING N N 13 
BNS C6 H6  SING N N 14 
BNS O3 S1  SING N N 15 
BNS O3 H61 SING N N 16 
# 
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 
BNS SMILES           ACDLabs              12.01 "O=S(=O)(O)c1ccccc1"                                       
BNS SMILES_CANONICAL CACTVS               3.370 "O[S](=O)(=O)c1ccccc1"                                     
BNS SMILES           CACTVS               3.370 "O[S](=O)(=O)c1ccccc1"                                     
BNS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)S(=O)(=O)O"                                     
BNS SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)S(=O)(=O)O"                                     
BNS InChI            InChI                1.03  "InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)" 
BNS InChIKey         InChI                1.03  SRSXLGNVWSONIS-UHFFFAOYSA-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 
BNS "SYSTEMATIC NAME" ACDLabs              12.01 "benzenesulfonic acid" 
BNS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "benzenesulfonic 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 
BNS "Create component"  1999-07-08 RCSB 
BNS "Modify descriptor" 2011-06-04 RCSB 
#