data_FB2
# 
_chem_comp.id                                    FB2 
_chem_comp.name                                  benzenesulfonamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C6 H7 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-03-31 
_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                        157.190 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FB2 
_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        2WEJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
FB2 C01  C01  C 0 1 Y N N 16.966 6.198 14.564 -3.102 -0.000 -0.059 C01  FB2 1  
FB2 C02  C02  C 0 1 Y N N 15.626 6.137 14.965 -2.411 -1.197 -0.034 C02  FB2 2  
FB2 C03  C03  C 0 1 Y N N 15.120 5.045 15.705 -1.030 -1.197 0.018  C03  FB2 3  
FB2 C04  C04  C 0 1 Y N N 15.946 3.951 16.072 -0.339 0.000  0.043  C04  FB2 4  
FB2 C05  C05  C 0 1 Y N N 17.291 4.042 15.650 -1.030 1.197  0.016  C05  FB2 5  
FB2 C06  C06  C 0 1 Y N N 17.809 5.136 14.909 -2.411 1.197  -0.034 C06  FB2 6  
FB2 S07  S07  S 0 1 N N N 15.372 2.677 16.935 1.421  0.000  0.110  S07  FB2 7  
FB2 O09  O09  O 0 1 N N N 15.957 2.835 18.230 1.802  1.250  0.668  O09  FB2 8  
FB2 O08  O08  O 0 1 N N N 13.922 2.746 16.888 1.802  -1.249 0.670  O08  FB2 9  
FB2 NP0  NP0  N 0 1 N N N 15.861 1.298 16.311 1.971  -0.001 -1.452 NP0  FB2 10 
FB2 H01  H01  H 0 1 N N N 17.339 7.042 14.003 -4.181 -0.000 -0.104 H01  FB2 11 
FB2 H02  H02  H 0 1 N N N 14.961 6.946 14.702 -2.951 -2.132 -0.054 H02  FB2 12 
FB2 H06  H06  H 0 1 N N N 18.848 5.149 14.613 -2.951 2.132  -0.054 H06  FB2 13 
FB2 H03  H03  H 0 1 N N N 14.081 5.043 15.998 -0.490 -2.132 0.039  H03  FB2 14 
FB2 H05  H05  H 0 1 N N N 17.962 3.235 15.905 -0.490 2.132  0.036  H05  FB2 15 
FB2 HP01 HP01 H 0 0 N N N 15.964 1.397 15.321 1.340  -0.002 -2.189 HP01 FB2 16 
FB2 HP02 HP02 H 0 0 N N N 16.740 1.044 16.713 2.925  -0.001 -1.631 HP02 FB2 17 
# 
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 
FB2 C01 C02  SING Y N 1  
FB2 C01 C06  DOUB Y N 2  
FB2 C02 C03  DOUB Y N 3  
FB2 C03 C04  SING Y N 4  
FB2 C04 C05  DOUB Y N 5  
FB2 C04 S07  SING N N 6  
FB2 C05 C06  SING Y N 7  
FB2 S07 O08  DOUB N N 8  
FB2 S07 O09  DOUB N N 9  
FB2 S07 NP0  SING N N 10 
FB2 C01 H01  SING N N 11 
FB2 C02 H02  SING N N 12 
FB2 C06 H06  SING N N 13 
FB2 C03 H03  SING N N 14 
FB2 C05 H05  SING N N 15 
FB2 NP0 HP01 SING N N 16 
FB2 NP0 HP02 SING N N 17 
# 
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 
FB2 SMILES           ACDLabs              10.04 "O=S(=O)(N)c1ccccc1"                                         
FB2 SMILES_CANONICAL CACTVS               3.352 "N[S](=O)(=O)c1ccccc1"                                       
FB2 SMILES           CACTVS               3.352 "N[S](=O)(=O)c1ccccc1"                                       
FB2 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)S(=O)(=O)N"                                       
FB2 SMILES           "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)S(=O)(=O)N"                                       
FB2 InChI            InChI                1.03  "InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)" 
FB2 InChIKey         InChI                1.03  KHBQMWCZKVMBLN-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 
FB2 "SYSTEMATIC NAME" ACDLabs              10.04 benzenesulfonamide 
FB2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 benzenesulfonamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FB2 "Create component"     2009-03-31 EBI  
FB2 "Modify aromatic_flag" 2011-06-04 RCSB 
FB2 "Modify descriptor"    2011-06-04 RCSB 
# 
