data_FBF
# 
_chem_comp.id                                    FBF 
_chem_comp.name                                  "4-(trifluoromethyl)benzenecarboximidamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 F3 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-10-26 
_chem_comp.pdbx_modified_date                    2011-10-14 
_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                        188.150 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FBF 
_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        3PCW 
_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 
FBF C1   C1   C 0 1 Y N N 0.770  7.209  10.589 -1.126 -1.178 0.004  C1   FBF 1  
FBF C2   C2   C 0 1 Y N N 0.567  8.567  10.430 0.254  -1.186 0.003  C2   FBF 2  
FBF C3   C3   C 0 1 Y N N 1.339  9.328  9.529  0.955  0.006  0.001  C3   FBF 3  
FBF C4   C4   C 0 1 Y N N 2.354  8.726  8.797  0.279  1.213  -0.000 C4   FBF 4  
FBF C5   C5   C 0 1 Y N N 2.553  7.372  8.985  -1.100 1.234  0.001  C5   FBF 5  
FBF C6   C6   C 0 1 Y N N 1.814  6.619  9.869  -1.813 0.036  -0.002 C6   FBF 6  
FBF C7   C7   C 0 1 N N N 2.136  5.151  10.047 -3.294 0.051  -0.001 C7   FBF 7  
FBF N8   N8   N 0 1 N N N 2.513  4.468  8.959  -3.933 1.186  0.002  N8   FBF 8  
FBF N9   N9   N 0 1 N N N 1.984  4.613  11.202 -3.996 -1.134 -0.004 N9   FBF 9  
FBF C10  C10  C 0 1 N N N 1.199  10.862 9.423  2.462  -0.010 -0.000 C10  FBF 10 
FBF F11  F11  F 0 1 N N N 0.109  11.188 10.148 2.917  -1.156 0.660  F11  FBF 11 
FBF F12  F12  F 0 1 N N N 2.283  11.517 9.926  2.928  -0.017 -1.320 F12  FBF 12 
FBF F13  F13  F 0 1 N N N 1.104  11.223 8.136  2.941  1.128  0.657  F13  FBF 13 
FBF H1   H1   H 0 1 N N N 0.144  6.624  11.246 -1.673 -2.109 0.006  H1   FBF 14 
FBF H2   H2   H 0 1 N N N -0.201 9.057  11.010 0.787  -2.125 0.003  H2   FBF 15 
FBF H4   H4   H 0 1 N N N 2.963  9.293  8.109  0.832  2.140  -0.002 H4   FBF 16 
FBF H5   H5   H 0 1 N N N 3.325  6.881  8.411  -1.627 2.177  0.000  H5   FBF 17 
FBF HN8  HN8  H 0 1 N N N 2.659  3.499  9.157  -4.903 1.196  0.003  HN8  FBF 18 
FBF HN9  HN9  H 0 1 N N N 2.149  3.634  11.323 -3.520 -1.980 -0.006 HN9  FBF 19 
FBF HN9A HN9A H 0 0 N N N 1.700  5.172  11.981 -4.966 -1.124 -0.003 HN9A FBF 20 
# 
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 
FBF C6  C1   DOUB Y N 1  
FBF C2  C1   SING Y N 2  
FBF C1  H1   SING N N 3  
FBF C3  C2   DOUB Y N 4  
FBF C2  H2   SING N N 5  
FBF C4  C3   SING Y N 6  
FBF C10 C3   SING N N 7  
FBF C4  C5   DOUB Y N 8  
FBF C4  H4   SING N N 9  
FBF C5  C6   SING Y N 10 
FBF C5  H5   SING N N 11 
FBF C6  C7   SING N N 12 
FBF N8  C7   DOUB N N 13 
FBF C7  N9   SING N N 14 
FBF N8  HN8  SING N N 15 
FBF N9  HN9  SING N N 16 
FBF N9  HN9A SING N N 17 
FBF F13 C10  SING N N 18 
FBF C10 F12  SING N N 19 
FBF C10 F11  SING N N 20 
# 
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 
FBF SMILES           ACDLabs              12.01 "FC(F)(F)c1ccc(C(=[N@H])N)cc1"                                        
FBF SMILES_CANONICAL CACTVS               3.370 "NC(=N)c1ccc(cc1)C(F)(F)F"                                            
FBF SMILES           CACTVS               3.370 "NC(=N)c1ccc(cc1)C(F)(F)F"                                            
FBF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(/c1ccc(cc1)C(F)(F)F)\N"                                      
FBF SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C(=N)N)C(F)(F)F"                                            
FBF InChI            InChI                1.03  "InChI=1S/C8H7F3N2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H3,12,13)" 
FBF InChIKey         InChI                1.03  XFLGYXVBXUAGQV-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 
FBF "SYSTEMATIC NAME" ACDLabs              12.01 "4-(trifluoromethyl)benzenecarboximidamide" 
FBF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-(trifluoromethyl)benzenecarboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FBF "Create component"     2010-10-26 RCSB 
FBF "Modify aromatic_flag" 2011-06-04 RCSB 
FBF "Modify descriptor"    2011-06-04 RCSB 
#