data_5AN
# 
_chem_comp.id                                    5AN 
_chem_comp.name                                  3,5-DIFLUOROANILINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 F2 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                        129.107 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5AN 
_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        1LGX 
_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 
5AN C4  C4  C 0 1 Y N N 26.082 5.604 5.448 -1.333 0.000  0.000  C4  5AN 1  
5AN C5  C5  C 0 1 Y N N 26.706 6.834 5.653 -0.642 0.000  -1.199 C5  5AN 2  
5AN C3  C3  C 0 1 Y N N 26.240 4.963 4.219 -0.642 0.000  1.199  C3  5AN 3  
5AN C6  C6  C 0 1 Y N N 27.458 7.405 4.633 0.741  0.000  -1.202 C6  5AN 4  
5AN C2  C2  C 0 1 Y N N 27.010 5.535 3.206 0.741  -0.004 1.202  C2  5AN 5  
5AN C1  C1  C 0 1 Y N N 27.620 6.773 3.403 1.436  0.001  0.000  C1  5AN 6  
5AN N   N   N 0 1 N N N 28.429 7.327 2.441 2.833  0.001  0.000  N   5AN 7  
5AN F5  F5  F 0 1 N N N 26.570 7.501 6.748 -1.319 -0.000 -2.369 F5  5AN 8  
5AN F3  F3  F 0 1 N N N 25.717 3.802 3.987 -1.319 0.000  2.369  F3  5AN 9  
5AN HC4 HC4 H 0 1 N N N 25.473 5.145 6.245 -2.413 0.000  0.000  HC4 5AN 10 
5AN HC6 HC6 H 0 1 N N N 27.938 8.383 4.804 1.279  0.000  -2.138 HC6 5AN 11 
5AN HC2 HC2 H 0 1 N N N 27.137 5.007 2.246 1.279  -0.004 2.138  HC2 5AN 12 
5AN HN1 1HN H 0 1 N N N 29.352 7.480 2.847 3.318  0.001  0.840  HN1 5AN 13 
5AN HN2 2HN H 0 1 N N N 28.548 6.864 1.540 3.318  -0.003 -0.840 HN2 5AN 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 
5AN C4 C5  DOUB Y N 1  
5AN C4 C3  SING Y N 2  
5AN C4 HC4 SING N N 3  
5AN C5 C6  SING Y N 4  
5AN C5 F5  SING N N 5  
5AN C3 C2  DOUB Y N 6  
5AN C3 F3  SING N N 7  
5AN C6 C1  DOUB Y N 8  
5AN C6 HC6 SING N N 9  
5AN C2 C1  SING Y N 10 
5AN C2 HC2 SING N N 11 
5AN C1 N   SING N N 12 
5AN N  HN1 SING N N 13 
5AN 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 
5AN SMILES           ACDLabs              10.04 Fc1cc(N)cc(F)c1                                
5AN InChI            InChI                1.02b InChI=1/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2 
5AN InChIKey         InChI                1.02b KQOIBXZRCYFZSO-UHFFFAOYAX                      
5AN SMILES_CANONICAL CACTVS               3.341 Nc1cc(F)cc(F)c1                                
5AN SMILES           CACTVS               3.341 Nc1cc(F)cc(F)c1                                
5AN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1F)F)N                                
5AN SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1F)F)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 
5AN "SYSTEMATIC NAME" ACDLabs              10.04 3,5-difluoroaniline 
5AN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3,5-difluoroaniline 
# 
