data_A1BGH
# 
_chem_comp.id                                    A1BGH 
_chem_comp.name                                  "(3R)-3-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]piperidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 F3 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-11 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        233.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGH 
_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        7HOM 
_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 
A1BGH N1  N1  N 0 1 Y N N N N N -7.554  6.408 -16.581 -0.426 -0.375 0.006  N1  A1BGH 1  
A1BGH C4  C1  C 0 1 N N S N N N -7.020  6.072 -18.982 1.946  0.424  0.013  C4  A1BGH 2  
A1BGH C5  C2  C 0 1 N N N N N N -6.970  7.511 -19.512 2.369  -0.350 1.265  C5  A1BGH 3  
A1BGH C6  C3  C 0 1 N N N N N N -6.012  7.651 -20.697 3.884  -0.569 1.233  C6  A1BGH 4  
A1BGH C7  C4  C 0 1 N N N N N N -4.637  7.090 -20.346 4.258  -1.320 -0.047 C7  A1BGH 5  
A1BGH C8  C5  C 0 1 N N N N N N -5.598  5.603 -18.649 2.377  -0.356 -1.231 C8  A1BGH 6  
A1BGH F2  F1  F 0 1 N N N N N N -8.495  7.783 -14.123 -2.671 -2.000 0.114  F2  A1BGH 7  
A1BGH C9  C6  C 0 1 N N N N N N -8.600  6.484 -14.307 -2.951 -0.635 -0.002 C9  A1BGH 8  
A1BGH F   F2  F 0 1 N N N N N N -7.584  5.968 -13.657 -3.635 -0.400 -1.200 F   A1BGH 9  
A1BGH F1  F3  F 0 1 N N N N N N -9.690  6.086 -13.687 -3.745 -0.228 1.076  F1  A1BGH 10 
A1BGH C2  C7  C 0 1 Y N N N N N -8.611  6.108 -15.758 -1.662 0.145  0.001  C2  A1BGH 11 
A1BGH C1  C8  C 0 1 Y N N N N N -9.586  5.473 -16.476 -1.549 1.487  0.001  C1  A1BGH 12 
A1BGH C3  C9  C 0 1 Y N N N N N -7.888  5.965 -17.772 0.449  0.593  0.008  C3  A1BGH 13 
A1BGH N   N2  N 0 1 Y N N N N N -9.121  5.394 -17.761 -0.210 1.772  0.005  N   A1BGH 14 
A1BGH C   C10 C 0 1 N N N N N N -9.863  4.831 -18.888 0.395  3.106  0.006  C   A1BGH 15 
A1BGH N2  N3  N 0 1 N N N N N N -4.735  5.698 -19.837 3.834  -0.539 -1.216 N2  A1BGH 16 
A1BGH H4  H1  H 0 1 N N N N N N -7.425  5.423 -19.772 2.423  1.404  0.013  H4  A1BGH 17 
A1BGH H5  H2  H 0 1 N N N N N N -7.979  7.806 -19.834 2.103  0.223  2.154  H5  A1BGH 18 
A1BGH H6  H3  H 0 1 N N N N N N -6.634  8.176 -18.703 1.862  -1.314 1.287  H6  A1BGH 19 
A1BGH H7  H4  H 0 1 N N N N N N -6.418  7.099 -21.557 4.392  0.395  1.251  H7  A1BGH 20 
A1BGH H8  H5  H 0 1 N N N N N N -5.912  8.715 -20.957 4.186  -1.156 2.100  H8  A1BGH 21 
A1BGH H9  H6  H 0 1 N N N N N N -4.006  7.098 -21.247 5.338  -1.466 -0.081 H9  A1BGH 22 
A1BGH H10 H7  H 0 1 N N N N N N -4.179  7.723 -19.572 3.761  -2.290 -0.058 H10 A1BGH 23 
A1BGH H12 H8  H 0 1 N N N N N N -5.632  4.558 -18.308 1.888  -1.330 -1.237 H12 A1BGH 24 
A1BGH H13 H9  H 0 1 N N N N N N -5.185  6.236 -17.850 2.090  0.199  -2.125 H13 A1BGH 25 
A1BGH H3  H10 H 0 1 N N N N N N -10.532 5.108 -16.104 -2.359 2.202  -0.003 H3  A1BGH 26 
A1BGH H1  H11 H 0 1 N N N N N N -9.251  4.896 -19.800 0.542  3.438  1.034  H1  A1BGH 27 
A1BGH H   H12 H 0 1 N N N N N N -10.101 3.777 -18.681 1.357  3.069  -0.505 H   A1BGH 28 
A1BGH H2  H13 H 0 1 N N N N N N -10.796 5.396 -19.032 -0.264 3.804  -0.511 H2  A1BGH 29 
A1BGH H11 H14 H 0 1 N N N N N N -5.113  5.117 -20.558 4.310  0.349  -1.250 H11 A1BGH 30 
# 
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 
A1BGH C  N   SING N N 1  
A1BGH N  C1  SING Y N 2  
A1BGH C1 C2  DOUB Y N 3  
A1BGH N1 C2  SING Y N 4  
A1BGH C3 N1  DOUB Y N 5  
A1BGH N  C3  SING Y N 6  
A1BGH C4 C3  SING N N 7  
A1BGH C4 C5  SING N N 8  
A1BGH C5 C6  SING N N 9  
A1BGH C6 C7  SING N N 10 
A1BGH C7 N2  SING N N 11 
A1BGH N2 C8  SING N N 12 
A1BGH C8 C4  SING N N 13 
A1BGH C2 C9  SING N N 14 
A1BGH F  C9  SING N N 15 
A1BGH F1 C9  SING N N 16 
A1BGH C9 F2  SING N N 17 
A1BGH C4 H4  SING N N 18 
A1BGH C5 H5  SING N N 19 
A1BGH C5 H6  SING N N 20 
A1BGH C6 H7  SING N N 21 
A1BGH C6 H8  SING N N 22 
A1BGH C7 H9  SING N N 23 
A1BGH C7 H10 SING N N 24 
A1BGH C8 H12 SING N N 25 
A1BGH C8 H13 SING N N 26 
A1BGH C1 H3  SING N N 27 
A1BGH C  H1  SING N N 28 
A1BGH C  H   SING N N 29 
A1BGH C  H2  SING N N 30 
A1BGH N2 H11 SING N N 31 
# 
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 
A1BGH SMILES           ACDLabs              14.52   "Cn1cc(nc1C1CNCCC1)C(F)(F)F"                                                                    
A1BGH InChI            InChI                1.06    "InChI=1S/C10H14F3N3/c1-16-6-8(10(11,12)13)15-9(16)7-3-2-4-14-5-7/h6-7,14H,2-5H2,1H3/t7-/m1/s1" 
A1BGH InChIKey         InChI                1.06    ZPUMPEAGLZCEBQ-SSDOTTSWSA-N                                                                     
A1BGH SMILES_CANONICAL CACTVS               3.385   "Cn1cc(nc1[C@H]2CCCNC2)C(F)(F)F"                                                                
A1BGH SMILES           CACTVS               3.385   "Cn1cc(nc1[CH]2CCCNC2)C(F)(F)F"                                                                 
A1BGH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(nc1[C@H]2CCCNC2)C(F)(F)F"                                                                
A1BGH SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(nc1C2CCCNC2)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 
A1BGH "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-3-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]piperidine" 
A1BGH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BGH "Create component" 2024-11-11 RCSB 
A1BGH "Initial release"  2025-02-26 RCSB 
# 
