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 #