data_A1CFR
# 
_chem_comp.id                                    A1CFR 
_chem_comp.name                                  "(1r,4r)-N-methyl-4-(trifluoromethyl)cyclohexan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H14 F3 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-09 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        181.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CFR 
_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        7IF0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1CFR C01 C1  C 0 1 N N N N N N 21.528 -0.843 58.915 4.412  0.524  -0.506 C01 A1CFR 1  
A1CFR N02 N1  N 0 1 N N N N N N 21.829 -0.942 60.393 3.516  -0.288 0.328  N02 A1CFR 2  
A1CFR C03 C2  C 0 1 N N N N N N 23.094 -0.248 60.833 2.124  -0.171 -0.127 C03 A1CFR 3  
A1CFR C04 C3  C 0 1 N N N N N N 24.263 -1.052 60.293 1.344  -1.420 0.291  C04 A1CFR 4  
A1CFR C05 C4  C 0 1 N N N N N N 25.531 -0.380 60.726 -0.105 -1.298 -0.183 C05 A1CFR 5  
A1CFR C06 C5  C 0 1 N N N N N N 25.615 0.976  60.064 -0.746 -0.061 0.449  C06 A1CFR 6  
A1CFR C07 C6  C 0 1 N N N N N N 27.033 1.543  60.267 -2.196 0.061  -0.025 C07 A1CFR 7  
A1CFR F08 F1  F 0 1 N N N N N N 27.257 2.773  59.780 -2.909 -1.080 0.358  F08 A1CFR 8  
A1CFR F09 F2  F 0 1 N N N N N N 27.966 0.736  59.725 -2.782 1.193  0.553  F09 A1CFR 9  
A1CFR F10 F3  F 0 1 N N N N N N 27.391 1.640  61.554 -2.222 0.183  -1.418 F10 A1CFR 10 
A1CFR C11 C7  C 0 1 N N N N N N 24.581 1.903  60.645 0.034  1.188  0.031  C11 A1CFR 11 
A1CFR C12 C8  C 0 1 N N N N N N 23.172 1.299  60.439 1.483  1.066  0.505  C12 A1CFR 12 
A1CFR H1  H1  H 0 1 N N N N N N 20.592 -1.377 58.694 4.353  0.185  -1.540 H1  A1CFR 13 
A1CFR H2  H2  H 0 1 N N N N N N 21.422 0.215  58.633 4.113  1.570  -0.448 H2  A1CFR 14 
A1CFR H3  H3  H 0 1 N N N N N N 22.351 -1.295 58.342 5.436  0.419  -0.147 H3  A1CFR 15 
A1CFR H4  H4  H 0 1 N N N N N N 21.063 -0.538 60.893 3.812  -1.253 0.343  H4  A1CFR 16 
A1CFR H6  H6  H 0 1 N N N N N N 23.137 -0.296 61.931 2.104  -0.077 -1.213 H6  A1CFR 17 
A1CFR H7  H7  H 0 1 N N N N N N 24.216 -1.087 59.195 1.801  -2.301 -0.159 H7  A1CFR 18 
A1CFR H8  H8  H 0 1 N N N N N N 24.228 -2.076 60.694 1.365  -1.514 1.377  H8  A1CFR 19 
A1CFR H9  H9  H 0 1 N N N N N N 26.395 -0.992 60.426 -0.126 -1.203 -1.269 H9  A1CFR 20 
A1CFR H10 H10 H 0 1 N N N N N N 25.530 -0.258 61.819 -0.661 -2.187 0.115  H10 A1CFR 21 
A1CFR H11 H11 H 0 1 N N N N N N 25.432 0.862  58.985 -0.725 -0.155 1.535  H11 A1CFR 22 
A1CFR H12 H12 H 0 1 N N N N N N 24.770 2.035  61.721 0.013  1.282  -1.055 H12 A1CFR 23 
A1CFR H13 H13 H 0 1 N N N N N N 24.639 2.879  60.141 -0.423 2.069  0.481  H13 A1CFR 24 
A1CFR H14 H14 H 0 1 N N N N N N 22.457 1.856  61.062 1.504  0.971  1.591  H14 A1CFR 25 
A1CFR H15 H15 H 0 1 N N N N N N 22.896 1.406  59.380 2.039  1.955  0.207  H15 A1CFR 26 
# 
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 
A1CFR C01 N02 SING N N 1  
A1CFR F09 C07 SING N N 2  
A1CFR F08 C07 SING N N 3  
A1CFR C06 C07 SING N N 4  
A1CFR C06 C11 SING N N 5  
A1CFR C06 C05 SING N N 6  
A1CFR C07 F10 SING N N 7  
A1CFR C04 C05 SING N N 8  
A1CFR C04 C03 SING N N 9  
A1CFR N02 C03 SING N N 10 
A1CFR C12 C11 SING N N 11 
A1CFR C12 C03 SING N N 12 
A1CFR C01 H1  SING N N 13 
A1CFR C01 H2  SING N N 14 
A1CFR C01 H3  SING N N 15 
A1CFR N02 H4  SING N N 16 
A1CFR C03 H6  SING N N 17 
A1CFR C04 H7  SING N N 18 
A1CFR C04 H8  SING N N 19 
A1CFR C05 H9  SING N N 20 
A1CFR C05 H10 SING N N 21 
A1CFR C06 H11 SING N N 22 
A1CFR C11 H12 SING N N 23 
A1CFR C11 H13 SING N N 24 
A1CFR C12 H14 SING N N 25 
A1CFR C12 H15 SING N N 26 
# 
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 
A1CFR SMILES           ACDLabs              14.52   "CNC1CCC(CC1)C(F)(F)F"                                                      
A1CFR InChI            InChI                1.06    "InChI=1S/C8H14F3N/c1-12-7-4-2-6(3-5-7)8(9,10)11/h6-7,12H,2-5H2,1H3/t6-,7-" 
A1CFR InChIKey         InChI                1.06    QUUODNYZDCDMHQ-LJGSYFOKSA-N                                                 
A1CFR SMILES_CANONICAL CACTVS               3.385   "CN[C@H]1CC[C@@H](CC1)C(F)(F)F"                                             
A1CFR SMILES           CACTVS               3.385   "CN[CH]1CC[CH](CC1)C(F)(F)F"                                                
A1CFR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CNC1CCC(CC1)C(F)(F)F"                                                      
A1CFR SMILES           "OpenEye OEToolkits" 3.1.0.0 "CNC1CCC(CC1)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 
A1CFR "SYSTEMATIC NAME" ACDLabs              14.52   "(1r,4r)-N-methyl-4-(trifluoromethyl)cyclohexan-1-amine" 
A1CFR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-methyl-4-(trifluoromethyl)cyclohexan-1-amine"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CFR "Create component" 2025-06-09 RCSB 
A1CFR "Initial release"  2025-11-05 RCSB 
# 
