data_BNS
# 
_chem_comp.id                                    BNS 
_chem_comp.name                                  HYDROSULFONYLBENZENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 O2 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                    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                        142.176 
_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        "OpenEye/OEToolkits V1.4.2" 
_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 1.885  -1.036 -0.112 C1  BNS 1  
BNS C2  C2  C 0 1 Y N N 16.272 9.914  0.695  0.807  -0.463 0.561  C2  BNS 2  
BNS C3  C3  C 0 1 Y N N 16.790 9.775  1.994  0.764  -0.484 1.955  C3  BNS 3  
BNS C4  C4  C 0 1 Y N N 16.931 8.502  2.593  1.800  -1.079 2.676  C4  BNS 4  
BNS S1  S1  S 0 1 N N N 17.093 8.339  4.349  1.746  -1.106 4.420  S1  BNS 5  
BNS O1  O1  O 0 1 N N N 15.807 8.974  4.966  0.886  -0.019 4.849  O1  BNS 6  
BNS O2  O2  O 0 1 N N N 18.323 9.217  4.677  3.109  -1.245 4.898  O2  BNS 7  
BNS C5  C5  C 0 1 Y N N 16.510 7.379  1.819  2.878  -1.652 2.002  C5  BNS 8  
BNS C6  C6  C 0 1 Y N N 15.983 7.530  0.527  2.921  -1.631 0.608  C6  BNS 9  
BNS H1  H1  H 0 1 N N N 15.451 8.905  -1.046 1.918  -1.019 -1.198 H1  BNS 10 
BNS H2  H2  H 0 1 N N N 16.183 10.914 0.239  -0.000 -0.001 -0.000 H2  BNS 11 
BNS H3  H3  H 0 1 N N N 17.090 10.678 2.551  -0.081 -0.034 2.470  H3  BNS 12 
BNS H5  H5  H 0 1 N N N 16.594 6.360  2.233  3.690  -2.119 2.554  H5  BNS 13 
BNS H6  H6  H 0 1 N N N 15.658 6.650  -0.054 3.761  -2.076 0.084  H6  BNS 14 
BNS HS1 HS1 H 0 1 N Y N 17.230 7.123  4.787  1.114  -2.234 4.803  HS1 BNS 15 
# 
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 HS1 S1 SING N N 15 
# 
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              10.04 O=S(=O)c1ccccc1                              
BNS InChI            InChI                1.02b InChI=1/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5,9H 
BNS InChIKey         InChI                1.02b XYUAXZDQSDTCHO-UHFFFAOYAA                    
BNS SMILES_CANONICAL CACTVS               3.341 O=[SH](=O)c1ccccc1                           
BNS SMILES           CACTVS               3.341 O=[SH](=O)c1ccccc1                           
BNS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)S(=O)=O                            
BNS SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)S(=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 
BNS "SYSTEMATIC NAME" ACDLabs              10.04 (dioxidosulfanyl)benzene 
BNS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 sulfinobenzene           
# 
