data_FBS
# 
_chem_comp.id                                    FBS 
_chem_comp.name                                  4-FLOUROBENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 F 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                     2001-04-13 
_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                        175.181 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FBS 
_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        1IF4 
_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 
FBS C01  C01  C 0 1 Y N N -4.510 3.234  14.686 -0.000 -0.025 -2.642 C01  FBS 1  
FBS C02  C02  C 0 1 Y N N -3.646 2.110  14.812 -1.198 -0.003 -1.949 C02  FBS 2  
FBS C03  C03  C 0 1 Y N N -4.068 0.936  15.533 -1.197 0.038  -0.568 C03  FBS 3  
FBS C04  C04  C 0 1 Y N N -5.393 0.865  16.155 0.000  0.057  0.122  C04  FBS 4  
FBS C05  C05  C 0 1 Y N N -6.229 2.025  16.003 1.197  0.040  -0.568 C05  FBS 5  
FBS C06  C06  C 0 1 Y N N -5.792 3.188  15.281 1.198  -0.006 -1.949 C06  FBS 6  
FBS S07  S07  S 0 1 N N N -5.947 -0.407 16.994 0.000  0.109  1.883  S07  FBS 7  
FBS O08  O08  O 0 1 N N N -5.372 -0.381 18.312 -1.261 0.648  2.253  O08  FBS 8  
FBS O09  O09  O 0 1 N N N -7.340 -0.303 17.142 1.263  0.645  2.253  O09  FBS 9  
FBS NP0  NP0  N 0 1 N N N -5.650 -1.714 16.331 -0.001 -1.455 2.425  NP0  FBS 10 
FBS F11  F11  F 0 1 N N N -4.105 4.349  14.005 -0.000 -0.066 -3.992 F11  FBS 11 
FBS HC2  HC2  H 0 1 N N N -2.645 2.148  14.349 -2.134 -0.019 -2.488 HC2  FBS 12 
FBS HC3  HC3  H 0 1 N N N -3.371 0.084  15.609 -2.132 0.055  -0.027 HC3  FBS 13 
FBS HC5  HC5  H 0 1 N N N -7.235 2.022  16.453 2.132  0.056  -0.028 HC5  FBS 14 
FBS HC6  HC6  H 0 1 N N N -6.454 4.064  15.181 2.134  -0.023 -2.488 HC6  FBS 15 
FBS HN01 1HN0 H 0 0 N N N -5.998 -2.514 16.858 -0.002 -1.638 3.377  HN01 FBS 16 
FBS HN02 2HN0 H 0 0 N N N -4.652 -1.808 16.141 -0.006 -2.188 1.790  HN02 FBS 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 
FBS C01 C02  DOUB Y N 1  
FBS C01 C06  SING Y N 2  
FBS C01 F11  SING N N 3  
FBS C02 C03  SING Y N 4  
FBS C02 HC2  SING N N 5  
FBS C03 C04  DOUB Y N 6  
FBS C03 HC3  SING N N 7  
FBS C04 C05  SING Y N 8  
FBS C04 S07  SING N N 9  
FBS C05 C06  DOUB Y N 10 
FBS C05 HC5  SING N N 11 
FBS C06 HC6  SING N N 12 
FBS S07 O08  DOUB N N 13 
FBS S07 O09  DOUB N N 14 
FBS S07 NP0  SING N N 15 
FBS NP0 HN01 SING N N 16 
FBS NP0 HN02 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 
FBS SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(F)cc1)N                                                 
FBS InChI            InChI                1.02b InChI=1/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)/f/h8H2 
FBS InChIKey         InChI                1.02b LFLSATHZMYYIAQ-FSHFIPFOCI                                             
FBS SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(F)cc1                                               
FBS SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(F)cc1                                               
FBS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1F)S(=O)(=O)N                                                 
FBS SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1F)S(=O)(=O)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 
FBS "SYSTEMATIC NAME" ACDLabs              10.04 4-fluorobenzenesulfonamide 
FBS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-fluorobenzenesulfonamide 
# 
