data_FBA
# 
_chem_comp.id                                    FBA 
_chem_comp.name                                  4-FLUOROBENZYLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 F N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        126.151 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FBA 
_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        1TNH 
_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 
FBA C1  C1  C 0 1 Y N N 29.154 14.945 16.605 -0.972 0.001  -0.326 C1  FBA 1  
FBA C2  C2  C 0 1 Y N N 29.503 13.611 16.667 -0.288 -1.197 -0.231 C2  FBA 2  
FBA C3  C3  C 0 1 Y N N 29.474 12.938 17.874 1.080  -1.199 -0.035 C3  FBA 3  
FBA C4  C4  C 0 1 Y N N 29.077 13.620 19.018 1.766  0.000  0.064  C4  FBA 4  
FBA C5  C5  C 0 1 Y N N 28.723 14.955 18.961 1.080  1.199  -0.032 C5  FBA 5  
FBA C6  C6  C 0 1 Y N N 28.771 15.606 17.744 -0.287 1.198  -0.233 C6  FBA 6  
FBA C   C   C 0 1 N N N 29.169 15.705 15.298 -2.464 0.001  -0.539 C   FBA 7  
FBA N   N   N 1 1 N N N 30.408 15.527 14.623 -3.144 -0.001 0.763  N   FBA 8  
FBA F   F   F 0 1 N N N 29.006 12.952 20.234 3.104  -0.001 0.255  F   FBA 9  
FBA H2  H2  H 0 1 N N N 29.806 13.080 15.748 -0.823 -2.132 -0.308 H2  FBA 10 
FBA H3  H3  H 0 1 N N N 29.762 11.874 17.923 1.614  -2.135 0.040  H3  FBA 11 
FBA H5  H5  H 0 1 N N N 28.407 15.491 19.871 1.614  2.134  0.046  H5  FBA 12 
FBA H6  H6  H 0 1 N N N 28.498 16.672 17.680 -0.822 2.133  -0.308 H6  FBA 13 
FBA H1  1H  H 0 1 N N N 28.303 15.429 14.651 -2.751 -0.888 -1.100 H1  FBA 14 
FBA H2A 2H  H 0 1 N N N 28.931 16.784 15.446 -2.751 0.892  -1.098 H2A FBA 15 
FBA HN1 1HN H 0 1 N N N 30.612 14.524 14.407 -4.143 -0.001 0.621  HN1 FBA 16 
FBA HN2 2HN H 0 1 N N N 31.188 15.986 15.143 -2.878 0.822  1.283  HN2 FBA 17 
FBA HN3 3HN H 0 1 N N N 30.316 15.987 13.690 -2.878 -0.826 1.280  HN3 FBA 18 
# 
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 
FBA C1 C2  DOUB Y N 1  
FBA C1 C6  SING Y N 2  
FBA C1 C   SING N N 3  
FBA C2 C3  SING Y N 4  
FBA C2 H2  SING N N 5  
FBA C3 C4  DOUB Y N 6  
FBA C3 H3  SING N N 7  
FBA C4 C5  SING Y N 8  
FBA C4 F   SING N N 9  
FBA C5 C6  DOUB Y N 10 
FBA C5 H5  SING N N 11 
FBA C6 H6  SING N N 12 
FBA C  N   SING N N 13 
FBA C  H1  SING N N 14 
FBA C  H2A SING N N 15 
FBA N  HN1 SING N N 16 
FBA N  HN2 SING N N 17 
FBA N  HN3 SING N N 18 
# 
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 
FBA SMILES           ACDLabs              10.04 Fc1ccc(cc1)C[NH3+]                                                  
FBA InChI            InChI                1.02b InChI=1/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2/p+1/fC7H9FN/h9H/q+1 
FBA InChIKey         InChI                1.02b IIFVWLUQBAIPMJ-RQKUVEGICF                                           
FBA SMILES_CANONICAL CACTVS               3.341 [NH3+]Cc1ccc(F)cc1                                                  
FBA SMILES           CACTVS               3.341 [NH3+]Cc1ccc(F)cc1                                                  
FBA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C[NH3+])F                                                  
FBA SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C[NH3+])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 
FBA "SYSTEMATIC NAME" ACDLabs              10.04 (4-fluorophenyl)methanaminium 
FBA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4-fluorophenyl)methylazanium 
# 
