data_ANI
# 
_chem_comp.id                                    ANI 
_chem_comp.name                                  "4-(trifluoromethyl)aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 F3 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        161.124 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ANI 
_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        1ELE 
_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 
ANI N   N   N 0 1 N N N 36.339 19.208 37.808 3.902  0.000  0.001  N   ANI 1  
ANI C1  C1  C 0 1 Y N N 36.000 18.237 38.690 2.505  -0.000 0.001  C1  ANI 2  
ANI C2  C2  C 0 1 Y N N 35.385 18.637 39.861 1.809  1.202  -0.001 C2  ANI 3  
ANI C3  C3  C 0 1 Y N N 35.057 17.724 40.823 0.428  1.199  -0.001 C3  ANI 4  
ANI C4  C4  C 0 1 Y N N 35.342 16.372 40.636 -0.262 0.000  0.000  C4  ANI 5  
ANI C5  C5  C 0 1 Y N N 35.950 15.968 39.450 0.428  -1.199 0.002  C5  ANI 6  
ANI C6  C6  C 0 1 Y N N 36.275 16.888 38.489 1.809  -1.202 -0.003 C6  ANI 7  
ANI C7  C7  C 0 1 N N N 35.037 15.326 41.780 -1.769 -0.000 0.000  C7  ANI 8  
ANI F1  F1  F 0 1 N N N 35.418 14.014 41.614 -2.235 -0.001 -1.319 F1  ANI 9  
ANI F2  F2  F 0 1 N N N 35.650 15.727 42.894 -2.235 -1.142 0.661  F2  ANI 10 
ANI F3  F3  F 0 1 N N N 33.733 15.316 42.082 -2.235 1.143  0.659  F3  ANI 11 
ANI HN1 HN1 H 0 1 N N N 36.773 18.795 37.007 4.387  0.840  -0.000 HN1 ANI 12 
ANI HN2 HN2 H 0 1 N Y N 35.517 19.702 37.524 4.387  -0.840 0.006  HN2 ANI 13 
ANI H2  H2  H 0 1 N N N 35.161 19.682 40.017 2.347  2.138  -0.001 H2  ANI 14 
ANI H3  H3  H 0 1 N N N 34.575 18.051 41.732 -0.114 2.133  -0.002 H3  ANI 15 
ANI H5  H5  H 0 1 N N N 36.167 14.923 39.287 -0.114 -2.133 0.002  H5  ANI 16 
ANI H6  H6  H 0 1 N N N 36.746 16.565 37.572 2.347  -2.138 -0.007 H6  ANI 17 
# 
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 
ANI N  C1  SING N N 1  
ANI N  HN1 SING N N 2  
ANI N  HN2 SING N N 3  
ANI C1 C2  DOUB Y N 4  
ANI C1 C6  SING Y N 5  
ANI C2 C3  SING Y N 6  
ANI C2 H2  SING N N 7  
ANI C3 C4  DOUB Y N 8  
ANI C3 H3  SING N N 9  
ANI C4 C5  SING Y N 10 
ANI C4 C7  SING N N 11 
ANI C5 C6  DOUB Y N 12 
ANI C5 H5  SING N N 13 
ANI C6 H6  SING N N 14 
ANI C7 F1  SING N N 15 
ANI C7 F2  SING N N 16 
ANI C7 F3  SING N N 17 
# 
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 
ANI SMILES           ACDLabs              12.01 "FC(F)(F)c1ccc(N)cc1"                                    
ANI SMILES_CANONICAL CACTVS               3.370 "Nc1ccc(cc1)C(F)(F)F"                                    
ANI SMILES           CACTVS               3.370 "Nc1ccc(cc1)C(F)(F)F"                                    
ANI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C(F)(F)F)N"                                    
ANI SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C(F)(F)F)N"                                    
ANI InChI            InChI                1.03  "InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2" 
ANI InChIKey         InChI                1.03  ODGIMMLDVSWADK-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 
ANI "SYSTEMATIC NAME" ACDLabs              12.01 "4-(trifluoromethyl)aniline" 
ANI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-(trifluoromethyl)aniline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ANI "Create component"  1999-07-08 RCSB 
ANI "Modify descriptor" 2011-06-04 RCSB 
# 
