data_FFB
# 
_chem_comp.id                                    FFB 
_chem_comp.name                                  N-(2,3,4,5,6-PENTAFLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H9 F5 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-10-30 
_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                        380.290 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FFB 
_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        1G54 
_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 
FFB C01  C01  C 0 1 Y N N -3.499 3.514  14.894 -1.868 -0.132 3.062  C01  FFB 1  
FFB C02  C02  C 0 1 Y N N -3.970 2.423  15.652 -1.219 -0.056 4.277  C02  FFB 2  
FFB C03  C03  C 0 1 Y N N -5.357 2.300  15.954 0.156  0.081  4.323  C03  FFB 3  
FFB C04  C04  C 0 1 Y N N -6.184 3.304  15.469 0.890  0.148  3.151  C04  FFB 4  
FFB C05  C05  C 0 1 Y N N -5.686 4.373  14.727 0.254  0.068  1.930  C05  FFB 5  
FFB C06  C06  C 0 1 Y N N -4.355 4.503  14.423 -1.133 -0.070 1.877  C06  FFB 6  
FFB C07  C07  C 0 1 N N N -3.898 5.701  13.596 -1.822 -0.151 0.571  C07  FFB 7  
FFB O08  O08  O 0 1 N N N -4.822 6.441  13.288 -3.031 -0.272 0.528  O08  FFB 8  
FFB N09  N09  N 0 1 N N N -2.581 6.070  13.138 -1.110 -0.091 -0.570 N09  FFB 9  
FFB C10  C10  C 0 1 N N N -2.557 7.335  12.342 -1.792 -0.171 -1.864 C10  FFB 10 
FFB S11  S11  S 0 1 N N N -5.942 0.871  16.925 0.977  0.178  5.879  S11  FFB 11 
FFB NP2  NP2  N 0 1 N N N -5.410 -0.520 16.199 1.364  -1.367 6.331  NP2  FFB 12 
FFB O13  O13  O 0 1 N N N -7.376 1.097  16.933 -0.004 0.617  6.807  O13  FFB 13 
FFB O14  O14  O 0 1 N N N -5.385 1.063  18.261 2.215  0.826  5.622  O14  FFB 14 
FFB C15  C15  C 0 1 Y N N -2.210 8.612  12.864 -0.777 -0.081 -2.974 C15  FFB 15 
FFB C16  C16  C 0 1 Y N N -2.251 9.778  12.020 -0.192 -1.232 -3.472 C16  FFB 16 
FFB C17  C17  C 0 1 Y N N -1.902 11.054 12.591 0.740  -1.149 -4.493 C17  FFB 17 
FFB C18  C18  C 0 1 Y N N -1.525 11.147 13.953 1.088  0.085  -5.015 C18  FFB 18 
FFB C19  C19  C 0 1 Y N N -1.486 9.988  14.775 0.502  1.237  -4.516 C19  FFB 19 
FFB C20  C20  C 0 1 Y N N -1.825 8.728  14.245 -0.435 1.153  -3.499 C20  FFB 20 
FFB F21  F21  F 0 1 N N N -2.609 9.690  10.732 -0.532 -2.436 -2.963 F21  FFB 21 
FFB F22  F22  F 0 1 N N N -1.934 12.156 11.831 1.310  -2.273 -4.980 F22  FFB 22 
FFB F23  F23  F 0 1 N N N -1.201 12.335 14.479 1.998  0.166  -6.011 F23  FFB 23 
FFB F24  F24  F 0 1 N N N -1.128 10.076 16.063 0.840  2.442  -5.025 F24  FFB 24 
FFB F25  F25  F 0 1 N N N -1.776 7.662  15.056 -1.006 2.276  -3.012 F25  FFB 25 
FFB H01C CH01 H 0 0 N N N -2.424 3.596  14.661 -2.942 -0.239 3.028  H01C FFB 26 
FFB H02C CH02 H 0 0 N N N -3.252 1.665  16.009 -1.786 -0.104 5.195  H02C FFB 27 
FFB H04C CH04 H 0 0 N N N -7.265 3.250  15.678 1.963  0.255  3.194  H04C FFB 28 
FFB H05C CH05 H 0 0 N N N -6.377 5.152  14.363 0.828  0.117  1.016  H05C FFB 29 
FFB H09N NH09 H 0 0 N N N -1.761 5.502  13.352 -0.145 0.005  -0.536 H09N FFB 30 
FFB H101 1H10 H 0 0 N N N -1.892 7.152  11.465 -2.325 -1.120 -1.936 H101 FFB 31 
FFB H102 2H10 H 0 0 N N N -3.562 7.440  11.871 -2.502 0.651  -1.952 H102 FFB 32 
FFB HNP1 1HNP H 0 0 N N N -5.737 -1.319 16.742 1.826  -1.525 7.169  HNP1 FFB 33 
FFB HNP2 2HNP H 0 0 N N N -4.398 -0.527 16.064 1.125  -2.114 5.760  HNP2 FFB 34 
# 
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 
FFB C01 C02  DOUB Y N 1  
FFB C01 C06  SING Y N 2  
FFB C01 H01C SING N N 3  
FFB C02 C03  SING Y N 4  
FFB C02 H02C SING N N 5  
FFB C03 C04  DOUB Y N 6  
FFB C03 S11  SING N N 7  
FFB C04 C05  SING Y N 8  
FFB C04 H04C SING N N 9  
FFB C05 C06  DOUB Y N 10 
FFB C05 H05C SING N N 11 
FFB C06 C07  SING N N 12 
FFB C07 O08  DOUB N N 13 
FFB C07 N09  SING N N 14 
FFB N09 C10  SING N N 15 
FFB N09 H09N SING N N 16 
FFB C10 C15  SING N N 17 
FFB C10 H101 SING N N 18 
FFB C10 H102 SING N N 19 
FFB S11 NP2  SING N N 20 
FFB S11 O13  DOUB N N 21 
FFB S11 O14  DOUB N N 22 
FFB NP2 HNP1 SING N N 23 
FFB NP2 HNP2 SING N N 24 
FFB C15 C16  DOUB Y N 25 
FFB C15 C20  SING Y N 26 
FFB C16 C17  SING Y N 27 
FFB C16 F21  SING N N 28 
FFB C17 C18  DOUB Y N 29 
FFB C17 F22  SING N N 30 
FFB C18 C19  SING Y N 31 
FFB C18 F23  SING N N 32 
FFB C19 C20  DOUB Y N 33 
FFB C19 F24  SING N N 34 
FFB C20 F25  SING N N 35 
# 
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 
FFB SMILES           ACDLabs              10.04 Fc1c(c(F)c(F)c(F)c1F)CNC(=O)c2ccc(cc2)S(=O)(=O)N                                                                                         
FFB InChI            InChI                1.02b InChI=1/C14H9F5N2O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-21-14(22)6-1-3-7(4-2-6)25(20,23)24/h1-4H,5H2,(H,21,22)(H2,20,23,24)/f/h21H,20H2 
FFB InChIKey         InChI                1.02b LRKSHOLYETXPGY-YVLNATIJCZ                                                                                                                
FFB SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2c(F)c(F)c(F)c(F)c2F                                                                                       
FFB SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2c(F)c(F)c(F)c(F)c2F                                                                                       
FFB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCc2c(c(c(c(c2F)F)F)F)F)S(=O)(=O)N                                                                                         
FFB SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCc2c(c(c(c(c2F)F)F)F)F)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 
FFB "SYSTEMATIC NAME" ACDLabs              10.04 N-(pentafluorobenzyl)-4-sulfamoylbenzamide                    
FFB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-sulfamoyl-benzamide 
# 
