data_ANI
# 
_chem_comp.id                                    ANI 
_chem_comp.name                                  4-TRIFLUOROMETHYLANILINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_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                    2009-01-07 
_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                       X 
_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        ? 
_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 0.000  -0.001 3.901  N   ANI 1  
ANI C1  C1  C 0 1 Y N N 36.000 18.237 38.690 0.000  -0.001 2.504  C1  ANI 2  
ANI C2  C2  C 0 1 Y N N 35.385 18.637 39.861 -1.202 0.000  1.808  C2  ANI 3  
ANI C3  C3  C 0 1 Y N N 35.057 17.724 40.823 -1.198 0.000  0.427  C3  ANI 4  
ANI C4  C4  C 0 1 Y N N 35.342 16.372 40.636 0.000  -0.000 -0.262 C4  ANI 5  
ANI C5  C5  C 0 1 Y N N 35.950 15.968 39.450 1.198  -0.001 0.427  C5  ANI 6  
ANI C6  C6  C 0 1 Y N N 36.275 16.888 38.489 1.202  0.003  1.808  C6  ANI 7  
ANI C7  C7  C 0 1 N N N 35.037 15.326 41.780 0.000  -0.000 -1.769 C7  ANI 8  
ANI F1  F1  F 0 1 N N N 35.418 14.014 41.614 1.319  -0.001 -2.235 F1  ANI 9  
ANI F2  F2  F 0 1 N N N 35.650 15.727 42.894 -0.660 -1.141 -2.235 F2  ANI 10 
ANI F3  F3  F 0 1 N N N 33.733 15.316 42.082 -0.658 1.142  -2.235 F3  ANI 11 
ANI HN1 1HN H 0 1 N N N 36.793 18.912 36.943 -0.840 0.003  4.386  HN1 ANI 12 
ANI HN2 2HN H 0 1 N N N 36.919 19.904 38.275 0.840  -0.002 4.386  HN2 ANI 13 
ANI H2  H2  H 0 1 N Y N 35.152 19.701 40.030 -2.138 0.000  2.347  H2  ANI 14 
ANI H3  H3  H 0 1 N N N 34.565 18.076 41.745 -2.132 0.001  -0.114 H3  ANI 15 
ANI H5  H5  H 0 1 N N N 36.177 14.904 39.269 2.132  -0.002 -0.114 H5  ANI 16 
ANI H6  H6  H 0 1 N N N 36.755 16.544 37.557 2.138  0.002  2.347  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              10.04 "FC(F)(F)c1ccc(N)cc1"                                   
ANI InChI            InChI                1.02b "InChI=1/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2" 
ANI InChIKey         InChI                1.02b ODGIMMLDVSWADK-UHFFFAOYAY                               
ANI SMILES_CANONICAL CACTVS               3.341 "Nc1ccc(cc1)C(F)(F)F"                                   
ANI SMILES           CACTVS               3.341 "Nc1ccc(cc1)C(F)(F)F"                                   
ANI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(F)(F)F)N"                                   
ANI SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(F)(F)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 
ANI "SYSTEMATIC NAME" ACDLabs              10.04 "4-(trifluoromethyl)aniline" 
ANI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(trifluoromethyl)aniline" 
# 
