data_51R
# 
_chem_comp.id                                    51R 
_chem_comp.name                                  "3-(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                     2015-07-13 
_chem_comp.pdbx_modified_date                    2016-07-29 
_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                     51R 
_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        5CIC 
_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 
51R CG  C1 C 0 1 Y N N -21.634 29.835 -5.980 -0.206 -1.520 -0.000 CG  51R 1  
51R CD1 C2 C 0 1 Y N N -21.240 28.534 -5.736 -1.548 -1.852 0.000  CD1 51R 2  
51R CE1 C3 C 0 1 Y N N -21.490 28.012 -4.494 -2.507 -0.859 -0.000 CE1 51R 3  
51R CD2 C4 C 0 1 Y N N -22.242 30.607 -5.002 0.181  -0.192 0.000  CD2 51R 4  
51R CE2 C5 C 0 1 Y N N -22.492 30.082 -3.724 -0.773 0.807  0.001  CE2 51R 5  
51R CZ  C6 C 0 1 Y N N -22.098 28.740 -3.472 -2.122 0.476  0.000  CZ  51R 6  
51R NH2 N1 N 0 1 N N N -22.319 28.085 -2.207 -3.090 1.484  -0.000 NH2 51R 7  
51R CM  C7 C 0 1 N N N -22.667 32.009 -5.297 1.645  0.166  -0.000 CM  51R 8  
51R F3  F1 F 0 1 N N N -22.113 32.800 -4.375 1.942  0.917  1.142  F3  51R 9  
51R F1  F2 F 0 1 N N N -24.000 31.949 -5.206 2.411  -1.005 -0.001 F1  51R 10 
51R F2  F3 F 0 1 N N N -22.319 32.318 -6.542 1.941  0.917  -1.142 F2  51R 11 
51R H1  H1 H 0 1 N N N -21.464 30.262 -6.957 0.542  -2.299 0.004  H1  51R 12 
51R H2  H2 H 0 1 N N N -20.751 27.947 -6.499 -1.847 -2.890 -0.000 H2  51R 13 
51R H3  H3 H 0 1 N N N -21.203 26.990 -4.298 -3.555 -1.119 -0.001 H3  51R 14 
51R H4  H4 H 0 1 N N N -22.967 30.678 -2.959 -0.470 1.843  0.002  H4  51R 15 
51R H5  H5 H 0 1 N N N -22.759 28.722 -1.574 -4.031 1.252  -0.001 H5  51R 16 
51R H6  H6 H 0 1 N N N -22.909 27.289 -2.343 -2.820 2.415  -0.000 H6  51R 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 
51R F2  CM  SING N N 1  
51R CG  CD1 DOUB Y N 2  
51R CG  CD2 SING Y N 3  
51R CD1 CE1 SING Y N 4  
51R CM  F1  SING N N 5  
51R CM  CD2 SING N N 6  
51R CM  F3  SING N N 7  
51R CD2 CE2 DOUB Y N 8  
51R CE1 CZ  DOUB Y N 9  
51R CE2 CZ  SING Y N 10 
51R CZ  NH2 SING N N 11 
51R CG  H1  SING N N 12 
51R CD1 H2  SING N N 13 
51R CE1 H3  SING N N 14 
51R CE2 H4  SING N N 15 
51R NH2 H5  SING N N 16 
51R NH2 H6  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 
51R SMILES           ACDLabs              12.01 "c1ccc(cc1C(F)(F)F)N"                                    
51R InChI            InChI                1.03  "InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2" 
51R InChIKey         InChI                1.03  VIUDTWATMPPKEL-UHFFFAOYSA-N                              
51R SMILES_CANONICAL CACTVS               3.385 "Nc1cccc(c1)C(F)(F)F"                                    
51R SMILES           CACTVS               3.385 "Nc1cccc(c1)C(F)(F)F"                                    
51R SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)N)C(F)(F)F"                                  
51R SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)N)C(F)(F)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 
51R "SYSTEMATIC NAME" ACDLabs              12.01 "3-(trifluoromethyl)aniline" 
51R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(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 
51R "Create component" 2015-07-13 RCSB 
51R "Initial release"  2016-08-03 RCSB 
#