data_A1B2H
# 
_chem_comp.id                                    A1B2H 
_chem_comp.name                                  "(3S)-1-{[2-(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 F3 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        314.303 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2H 
_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        7I43 
_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 
A1B2H N1  N1  N 0 1 N N N N N N 10.202 13.623 22.436 1.362  0.831  0.605  N1  A1B2H 1  
A1B2H C4  C1  C 0 1 N N N N N N 11.266 14.311 23.185 1.665  0.632  2.029  C4  A1B2H 2  
A1B2H C5  C2  C 0 1 N N N N N N 9.436  12.621 22.919 0.085  0.897  0.178  C5  A1B2H 3  
A1B2H C6  C3  C 0 1 N N N N N N 9.749  12.118 24.317 -1.047 0.768  1.165  C6  A1B2H 4  
A1B2H C7  C4  C 0 1 Y N N N N N 8.828  10.996 24.743 -2.362 0.876  0.437  C7  A1B2H 5  
A1B2H C8  C5  C 0 1 Y N N N N N 7.731  11.286 25.553 -3.009 2.095  0.356  C8  A1B2H 6  
A1B2H C10 C6  C 0 1 Y N N N N N 7.099  8.989  25.600 -4.775 1.075  -0.898 C10 A1B2H 7  
A1B2H C13 C7  C 0 1 N N N N N N 10.281 9.224  23.599 -2.210 -1.569 -0.073 C13 A1B2H 8  
A1B2H F2  F1  F 0 1 N N N N N N 11.394 9.291  24.325 -2.962 -2.542 -0.741 F2  A1B2H 9  
A1B2H F   F2  F 0 1 N N N N N N 10.200 7.967  23.159 -2.061 -1.936 1.269  F   A1B2H 10 
A1B2H F1  F3  F 0 1 N N N N N N 10.490 9.942  22.505 -0.949 -1.463 -0.670 F1  A1B2H 11 
A1B2H C12 C8  C 0 1 Y N N N N N 9.063  9.664  24.371 -2.919 -0.242 -0.155 C12 A1B2H 12 
A1B2H C11 C9  C 0 1 Y N N N N N 8.183  8.677  24.795 -4.125 -0.143 -0.823 C11 A1B2H 13 
A1B2H C9  C10 C 0 1 Y N N N N N 6.879  10.286 25.984 -4.215 2.195  -0.311 C9  A1B2H 14 
A1B2H O1  O1  O 0 1 N N N N N N 8.507  12.154 22.280 -0.153 1.061  -0.999 O1  A1B2H 15 
A1B2H C3  C11 C 0 1 N N N N N N 12.569 14.319 22.406 2.603  -0.571 2.170  C3  A1B2H 16 
A1B2H C2  C12 C 0 1 N N N N N N 12.353 14.843 20.981 3.835  -0.359 1.288  C2  A1B2H 17 
A1B2H C14 C13 C 0 1 N N N N N N 9.973  14.164 21.091 2.476  0.961  -0.343 C14 A1B2H 18 
A1B2H C1  C14 C 0 1 N N S N N N 11.249 14.060 20.252 3.404  -0.251 -0.176 C1  A1B2H 19 
A1B2H C   C15 C 0 1 N N N N N N 11.055 14.565 18.832 4.621  -0.075 -1.047 C   A1B2H 20 
A1B2H O   O2  O 0 1 N N N N N N 10.716 15.731 18.610 5.725  -0.038 -0.546 O   A1B2H 21 
A1B2H N   N2  N 0 1 N N N N N N 11.271 13.682 17.868 4.483  0.043  -2.383 N   A1B2H 22 
A1B2H H8  H1  H 0 1 N N N N N N 11.424 13.793 24.142 2.152  1.523  2.427  H8  A1B2H 23 
A1B2H H7  H2  H 0 1 N N N N N N 10.956 15.349 23.377 0.742  0.445  2.577  H7  A1B2H 24 
A1B2H H10 H3  H 0 1 N N N N N N 10.786 11.751 24.337 -0.986 -0.200 1.663  H10 A1B2H 25 
A1B2H H9  H4  H 0 1 N N N N N N 9.641  12.952 25.026 -0.976 1.563  1.906  H9  A1B2H 26 
A1B2H H11 H5  H 0 1 N N N N N N 7.544  12.308 25.848 -2.573 2.970  0.815  H11 A1B2H 27 
A1B2H H13 H6  H 0 1 N N N N N N 6.427  8.209  25.925 -5.718 1.153  -1.419 H13 A1B2H 28 
A1B2H H14 H7  H 0 1 N N N N N N 8.346  7.653  24.493 -4.562 -1.017 -1.281 H14 A1B2H 29 
A1B2H H12 H8  H 0 1 N N N N N N 6.042  10.527 26.622 -4.721 3.147  -0.374 H12 A1B2H 30 
A1B2H H6  H9  H 0 1 N N N N N N 12.965 13.294 22.356 2.913  -0.671 3.210  H6  A1B2H 31 
A1B2H H5  H10 H 0 1 N N N N N N 13.293 14.967 22.922 2.082  -1.477 1.857  H5  A1B2H 32 
A1B2H H4  H11 H 0 1 N N N N N N 13.293 14.744 20.418 4.341  0.559  1.586  H4  A1B2H 33 
A1B2H H3  H12 H 0 1 N N N N N N 12.065 15.904 21.030 4.515  -1.203 1.405  H3  A1B2H 34 
A1B2H H16 H13 H 0 1 N N N N N N 9.170  13.593 20.602 2.088  0.989  -1.361 H16 A1B2H 35 
A1B2H H15 H14 H 0 1 N N N N N N 9.676  15.220 21.170 3.026  1.880  -0.137 H15 A1B2H 36 
A1B2H H   H15 H 0 1 N N N N N N 11.549 13.003 20.208 2.877  -1.160 -0.468 H   A1B2H 37 
A1B2H H1  H16 H 0 1 N N N N N N 11.161 13.950 16.911 3.600  0.014  -2.783 H1  A1B2H 38 
A1B2H H2  H17 H 0 1 N N N N N N 11.544 12.748 18.098 5.267  0.157  -2.943 H2  A1B2H 39 
# 
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 
A1B2H N   C   SING N N 1  
A1B2H O   C   DOUB N N 2  
A1B2H C   C1  SING N N 3  
A1B2H C1  C2  SING N N 4  
A1B2H C2  C3  SING N N 5  
A1B2H C3  C4  SING N N 6  
A1B2H C4  N1  SING N N 7  
A1B2H N1  C5  SING N N 8  
A1B2H O1  C5  DOUB N N 9  
A1B2H C5  C6  SING N N 10 
A1B2H C6  C7  SING N N 11 
A1B2H C7  C8  SING Y N 12 
A1B2H C8  C9  DOUB Y N 13 
A1B2H C9  C10 SING Y N 14 
A1B2H C10 C11 DOUB Y N 15 
A1B2H C11 C12 SING Y N 16 
A1B2H C7  C12 DOUB Y N 17 
A1B2H C12 C13 SING N N 18 
A1B2H F   C13 SING N N 19 
A1B2H F1  C13 SING N N 20 
A1B2H C13 F2  SING N N 21 
A1B2H C14 N1  SING N N 22 
A1B2H C1  C14 SING N N 23 
A1B2H C4  H8  SING N N 24 
A1B2H C4  H7  SING N N 25 
A1B2H C6  H10 SING N N 26 
A1B2H C6  H9  SING N N 27 
A1B2H C8  H11 SING N N 28 
A1B2H C10 H13 SING N N 29 
A1B2H C11 H14 SING N N 30 
A1B2H C9  H12 SING N N 31 
A1B2H C3  H6  SING N N 32 
A1B2H C3  H5  SING N N 33 
A1B2H C2  H4  SING N N 34 
A1B2H C2  H3  SING N N 35 
A1B2H C14 H16 SING N N 36 
A1B2H C14 H15 SING N N 37 
A1B2H C1  H   SING N N 38 
A1B2H N   H1  SING N N 39 
A1B2H N   H2  SING N N 40 
# 
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 
A1B2H SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1C(F)(F)F)N1CCCC(C1)C(N)=O"                                                                                             
A1B2H InChI            InChI                1.06    "InChI=1S/C15H17F3N2O2/c16-15(17,18)12-6-2-1-4-10(12)8-13(21)20-7-3-5-11(9-20)14(19)22/h1-2,4,6,11H,3,5,7-9H2,(H2,19,22)/t11-/m0/s1" 
A1B2H InChIKey         InChI                1.06    QPXHUQPZPULEMO-NSHDSACASA-N                                                                                                          
A1B2H SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccccc2C(F)(F)F"                                                                                         
A1B2H SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccccc2C(F)(F)F"                                                                                          
A1B2H SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CC(=O)N2CCC[C@@H](C2)C(=O)N)C(F)(F)F"                                                                                    
A1B2H SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CC(=O)N2CCCC(C2)C(=O)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 
A1B2H "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxamide"        
A1B2H "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[2-(trifluoromethyl)phenyl]ethanoyl]piperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B2H "Create component" 2025-03-21 RCSB 
A1B2H "Initial release"  2025-04-02 RCSB 
# 
