data_1AN
# 
_chem_comp.id                                    1AN 
_chem_comp.name                                  2-FLUOROANILINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 F N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-04-18 
_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                        111.117 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1AN 
_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        1LGW 
_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 
1AN C4  C4  C 0 1 Y N N 26.052 5.609 5.594 0.761  -0.000 -1.880 C4  1AN 1  
1AN C5  C5  C 0 1 Y N N 26.797 6.777 5.766 -0.619 0.001  -1.954 C5  1AN 2  
1AN C3  C3  C 0 1 Y N N 26.113 5.013 4.340 1.391  -0.002 -0.649 C3  1AN 3  
1AN C6  C6  C 0 1 Y N N 27.572 7.360 4.752 -1.375 0.000  -0.798 C6  1AN 4  
1AN C2  C2  C 0 1 Y N N 26.930 5.543 3.342 0.640  0.003  0.512  C2  1AN 5  
1AN C1  C1  C 0 1 Y N N 27.638 6.738 3.508 -0.747 -0.001 0.439  C1  1AN 6  
1AN N   N   N 0 1 N N N 28.458 7.214 2.500 -1.510 -0.001 1.611  N   1AN 7  
1AN F2  F2  F 0 1 N N N 26.942 4.935 2.210 1.255  0.001  1.715  F2  1AN 8  
1AN HC4 HC4 H 0 1 N N N 25.445 5.179 6.408 1.349  -0.000 -2.786 HC4 1AN 9  
1AN HC5 HC5 H 0 1 N N N 26.772 7.265 6.755 -1.107 0.002  -2.918 HC5 1AN 10 
1AN HC3 HC3 H 0 1 N N N 25.509 4.113 4.135 2.470  -0.004 -0.595 HC3 1AN 11 
1AN HC6 HC6 H 0 1 N N N 28.124 8.298 4.931 -2.453 0.001  -0.858 HC6 1AN 12 
1AN HN1 1HN H 0 1 N N N 29.407 7.274 2.871 -1.071 -0.003 2.476  HN1 1AN 13 
1AN HN2 2HN H 0 1 N N N 28.506 6.758 1.589 -2.479 0.003  1.560  HN2 1AN 14 
# 
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 
1AN C4 C5  DOUB Y N 1  
1AN C4 C3  SING Y N 2  
1AN C4 HC4 SING N N 3  
1AN C5 C6  SING Y N 4  
1AN C5 HC5 SING N N 5  
1AN C3 C2  DOUB Y N 6  
1AN C3 HC3 SING N N 7  
1AN C6 C1  DOUB Y N 8  
1AN C6 HC6 SING N N 9  
1AN C2 C1  SING Y N 10 
1AN C2 F2  SING N N 11 
1AN C1 N   SING N N 12 
1AN N  HN1 SING N N 13 
1AN N  HN2 SING N N 14 
# 
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 
1AN SMILES           ACDLabs              10.04 Fc1ccccc1N                                  
1AN InChI            InChI                1.02b InChI=1/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 
1AN InChIKey         InChI                1.02b FTZQXOJYPFINKJ-UHFFFAOYAW                   
1AN SMILES_CANONICAL CACTVS               3.341 Nc1ccccc1F                                  
1AN SMILES           CACTVS               3.341 Nc1ccccc1F                                  
1AN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)N)F                              
1AN SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)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 
1AN "SYSTEMATIC NAME" ACDLabs              10.04 2-fluoroaniline 
1AN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-fluoroaniline 
# 
