data_U1H
# 
_chem_comp.id                                    U1H 
_chem_comp.name                                  "[4-(trifluoromethyl)phenyl]methanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 F3 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-(Trifluoromethyl)benzylamine; p-trifluoromethylbenzylamine; 4-Aminomethylbenzotrifluoride" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-01-18 
_chem_comp.pdbx_modified_date                    2022-08-12 
_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                        175.151 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U1H 
_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        7BKT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
U1H C02 C1 C 0 1 N N N -0.576 2.868  10.630 3.604  0.024  -0.462 C02 U1H 1  
U1H C03 C2 C 0 1 Y N N -1.921 2.154  10.561 2.103  0.016  -0.322 C03 U1H 2  
U1H C04 C3 C 0 1 Y N N -3.065 2.843  10.936 1.411  1.210  -0.239 C04 U1H 3  
U1H C05 C4 C 0 1 Y N N -4.296 2.216  10.879 0.035  1.204  -0.110 C05 U1H 4  
U1H C06 C5 C 0 1 Y N N -4.400 0.911  10.441 -0.649 0.003  -0.063 C06 U1H 5  
U1H C07 C6 C 0 1 N N N -5.781 0.241  10.392 -2.150 -0.004 0.078  C07 U1H 6  
U1H C11 C7 C 0 1 Y N N -3.258 0.211  10.073 0.043  -1.190 -0.147 C11 U1H 7  
U1H C12 C8 C 0 1 Y N N -2.016 0.841  10.124 1.419  -1.184 -0.281 C12 U1H 8  
U1H F08 F1 F 0 1 N N N -6.545 0.668  11.440 -2.556 1.126  0.796  F08 U1H 9  
U1H F09 F2 F 0 1 N N N -5.606 -1.108 10.436 -2.738 0.013  -1.191 F09 U1H 10 
U1H F10 F3 F 0 1 N N N -6.456 0.580  9.259  -2.548 -1.158 0.761  F10 U1H 11 
U1H N01 N1 N 0 1 N N N -0.453 3.848  9.569  4.220  0.005  0.871  N01 U1H 12 
U1H H1  H1 H 0 1 N N N 0.230  2.127  10.530 3.921  -0.857 -1.021 H1  U1H 13 
U1H H2  H2 H 0 1 N N N -0.488 3.377  11.601 3.914  0.923  -0.994 H2  U1H 14 
U1H H3  H3 H 0 1 N N N -2.994 3.867  11.272 1.946  2.148  -0.275 H3  U1H 15 
U1H H4  H4 H 0 1 N N N -5.184 2.752  11.180 -0.506 2.136  -0.045 H4  U1H 16 
U1H H5  H5 H 0 1 N N N -3.332 -0.817 9.749  -0.492 -2.128 -0.115 H5  U1H 17 
U1H H6  H6 H 0 1 N N N -1.127 0.307  9.823  1.959  -2.116 -0.347 H6  U1H 18 
U1H H7  H7 H 0 1 N N N 0.436  4.302  9.635  3.897  -0.785 1.408  H7  U1H 19 
U1H H8  H8 H 0 1 N N N -0.528 3.391  8.683  5.227  0.010  0.804  H8  U1H 20 
# 
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 
U1H F10 C07 SING N N 1  
U1H N01 C02 SING N N 2  
U1H C11 C12 DOUB Y N 3  
U1H C11 C06 SING Y N 4  
U1H C12 C03 SING Y N 5  
U1H C07 F09 SING N N 6  
U1H C07 C06 SING N N 7  
U1H C07 F08 SING N N 8  
U1H C06 C05 DOUB Y N 9  
U1H C03 C02 SING N N 10 
U1H C03 C04 DOUB Y N 11 
U1H C05 C04 SING Y N 12 
U1H C02 H1  SING N N 13 
U1H C02 H2  SING N N 14 
U1H C04 H3  SING N N 15 
U1H C05 H4  SING N N 16 
U1H C11 H5  SING N N 17 
U1H C12 H6  SING N N 18 
U1H N01 H7  SING N N 19 
U1H N01 H8  SING N N 20 
# 
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 
U1H InChI            InChI                1.03  "InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H,5,12H2" 
U1H InChIKey         InChI                1.03  PRDBLLIPPDOICK-UHFFFAOYSA-N                                   
U1H SMILES_CANONICAL CACTVS               3.385 "NCc1ccc(cc1)C(F)(F)F"                                        
U1H SMILES           CACTVS               3.385 "NCc1ccc(cc1)C(F)(F)F"                                        
U1H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN)C(F)(F)F"                                        
U1H SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN)C(F)(F)F"                                        
# 
_pdbx_chem_comp_identifier.comp_id           U1H 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[4-(trifluoromethyl)phenyl]methanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
U1H "Create component" 2021-01-18 PDBE 
U1H "Modify synonyms"  2021-01-18 PDBE 
U1H "Initial release"  2022-08-17 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 U1H "4-(Trifluoromethyl)benzylamine" PUBCHEM ? 
2 U1H p-trifluoromethylbenzylamine     PUBCHEM ? 
3 U1H 4-Aminomethylbenzotrifluoride    PUBCHEM ? 
4 U1H 76804                            PUBCHEM ? 
5 U1H TL0150                           AUTHOR  ? 
# 
