data_FBU
# 
_chem_comp.id                                    FBU 
_chem_comp.name                                  3,5-DIFLUOROBENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 F2 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                     2001-04-16 
_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                        193.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FBU 
_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        1IF6 
_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 
FBU C01  C01  C 0 1 Y N N -4.735 4.067  14.561 -0.000 -0.034 -2.526 C01  FBU 1  
FBU C02  C02  C 0 1 Y N N -3.850 2.954  14.615 -1.198 -0.011 -1.834 C02  FBU 2  
FBU C03  C03  C 0 1 Y N N -4.190 1.800  15.392 -1.197 0.033  -0.450 C03  FBU 3  
FBU C04  C04  C 0 1 Y N N -5.427 1.745  16.129 0.000  0.056  0.239  C04  FBU 4  
FBU C05  C05  C 0 1 Y N N -6.284 2.878  16.054 1.197  0.038  -0.450 C05  FBU 5  
FBU C06  C06  C 0 1 Y N N -5.943 4.021  15.281 1.198  -0.012 -1.834 C06  FBU 6  
FBU S07  S07  S 0 1 N N N -5.864 0.509  17.000 0.000  0.114  2.000  S07  FBU 7  
FBU O08  O08  O 0 1 N N N -5.411 0.646  18.380 -1.262 0.653  2.369  O08  FBU 8  
FBU O09  O09  O 0 1 N N N -7.269 0.405  17.016 1.263  0.651  2.369  O09  FBU 9  
FBU NP0  NP0  N 0 1 N N N -5.297 -0.708 16.450 -0.000 -1.448 2.548  NP0  FBU 10 
FBU F11  F11  F 0 1 N N N -6.796 5.089  15.235 2.368  -0.034 -2.508 F11  FBU 11 
FBU F12  F12  F 0 1 N N N -2.671 2.985  13.920 -2.369 -0.033 -2.508 F12  FBU 12 
FBU HC1  HC1  H 0 1 N N N -4.486 4.960  13.964 -0.000 -0.070 -3.605 HC1  FBU 13 
FBU HC3  HC3  H 0 1 N N N -3.492 0.945  15.423 -2.132 0.051  0.090  HC3  FBU 14 
FBU HC5  HC5  H 0 1 N N N -7.237 2.870  16.609 2.132  0.056  0.089  HC5  FBU 15 
FBU HN01 1HN0 H 0 0 N N N -5.580 -1.509 17.014 -0.000 -1.628 3.501  HN01 FBU 16 
FBU HN02 2HN0 H 0 0 N N N -4.283 -0.647 16.351 -0.005 -2.183 1.915  HN02 FBU 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 
FBU C01 C02  DOUB Y N 1  
FBU C01 C06  SING Y N 2  
FBU C01 HC1  SING N N 3  
FBU C02 C03  SING Y N 4  
FBU C02 F12  SING N N 5  
FBU C03 C04  DOUB Y N 6  
FBU C03 HC3  SING N N 7  
FBU C04 C05  SING Y N 8  
FBU C04 S07  SING N N 9  
FBU C05 C06  DOUB Y N 10 
FBU C05 HC5  SING N N 11 
FBU C06 F11  SING N N 12 
FBU S07 O08  DOUB N N 13 
FBU S07 O09  DOUB N N 14 
FBU S07 NP0  SING N N 15 
FBU NP0 HN01 SING N N 16 
FBU 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 
FBU SMILES           ACDLabs              10.04 Fc1cc(cc(F)c1)S(=O)(=O)N                                                   
FBU InChI            InChI                1.02b InChI=1/C6H5F2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)/f/h9H2 
FBU InChIKey         InChI                1.02b MKQPOVUFDWKPNO-JSGPKCTECC                                                  
FBU SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1cc(F)cc(F)c1                                                 
FBU SMILES           CACTVS               3.341 N[S](=O)(=O)c1cc(F)cc(F)c1                                                 
FBU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1F)S(=O)(=O)N)F                                                   
FBU SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1F)S(=O)(=O)N)F                                                   
# 
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 
FBU "SYSTEMATIC NAME" ACDLabs              10.04 3,5-difluorobenzenesulfonamide 
FBU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3,5-difluorobenzenesulfonamide 
# 
