data_A1BRK
# 
_chem_comp.id                                    A1BRK 
_chem_comp.name                                  "(3S)-1-{[4-(trifluoromethyl)pyridin-3-yl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 F3 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        315.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRK 
_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        7HXJ 
_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 
A1BRK N1  N1  N 0 1 N N N N N N 9.952  14.584 22.540 1.378  0.836  0.593  N1  A1BRK 1  
A1BRK C4  C1  C 0 1 N N N N N N 11.008 15.281 23.287 1.682  0.666  2.021  C4  A1BRK 2  
A1BRK C5  C2  C 0 1 N N N N N N 9.210  13.553 22.998 0.102  0.894  0.165  C5  A1BRK 3  
A1BRK C6  C3  C 0 1 N N N N N N 9.597  12.964 24.344 -1.030 0.783  1.154  C6  A1BRK 4  
A1BRK C7  C4  C 0 1 Y N N N N N 8.652  11.863 24.778 -2.345 0.877  0.424  C7  A1BRK 5  
A1BRK C8  C5  C 0 1 Y N N N N N 7.535  12.140 25.544 -3.000 2.089  0.314  C8  A1BRK 6  
A1BRK C10 C6  C 0 1 Y N N N N N 8.004  9.557  24.883 -4.122 -0.118 -0.812 C10 A1BRK 7  
A1BRK C13 C7  C 0 1 N N N N N N 9.747  15.121 21.190 2.493  0.949  -0.358 C13 A1BRK 8  
A1BRK F2  F1  F 0 1 N N N N N N 10.327 10.845 22.570 -2.997 -2.555 -0.716 F2  A1BRK 9  
A1BRK C12 C8  C 0 1 N N N N N N 10.107 10.083 23.647 -2.225 -1.590 -0.060 C12 A1BRK 10 
A1BRK F   F2  F 0 1 N N N N N N 11.224 10.132 24.358 -2.076 -1.947 1.285  F   A1BRK 11 
A1BRK F1  F3  F 0 1 N N N N N N 10.022 8.812  23.190 -0.965 -1.511 -0.663 F1  A1BRK 12 
A1BRK C11 C9  C 0 1 Y N N N N N 8.900  10.524 24.444 -2.911 -0.251 -0.151 C11 A1BRK 13 
A1BRK C9  C10 C 0 1 Y N N N N N 6.926  9.955  25.658 -4.721 1.126  -0.876 C9  A1BRK 14 
A1BRK N2  N2  N 0 1 Y N N N N N 6.676  11.224 25.989 -4.152 2.178  -0.322 N2  A1BRK 15 
A1BRK O1  O1  O 0 1 N N N N N N 8.254  13.127 22.375 -0.136 1.035  -1.016 O1  A1BRK 16 
A1BRK C3  C11 C 0 1 N N N N N N 12.339 15.171 22.554 2.620  -0.534 2.186  C3  A1BRK 17 
A1BRK C2  C12 C 0 1 N N N N N N 12.211 15.624 21.093 3.852  -0.339 1.299  C2  A1BRK 18 
A1BRK C1  C13 C 0 1 N N S N N N 11.026 14.946 20.359 3.423  -0.254 -0.171 C1  A1BRK 19 
A1BRK C   C14 C 0 1 N N N N N N 10.837 15.498 18.954 4.642  -0.095 -1.043 C   A1BRK 20 
A1BRK O   O2  O 0 1 N N N N N N 10.414 16.649 18.769 5.745  -0.053 -0.540 O   A1BRK 21 
A1BRK N   N3  N 0 1 N N N N N N 11.085 14.662 17.956 4.507  0.002  -2.380 N   A1BRK 22 
A1BRK H7  H1  H 0 1 N N N N N N 11.105 14.828 24.285 2.169  1.564  2.401  H7  A1BRK 23 
A1BRK H8  H2  H 0 1 N N N N N N 10.738 16.342 23.391 0.759  0.490  2.572  H8  A1BRK 24 
A1BRK H10 H3  H 0 1 N N N N N N 10.614 12.550 24.271 -0.969 -0.174 1.671  H10 A1BRK 25 
A1BRK H9  H4  H 0 1 N N N N N N 9.580  13.764 25.099 -0.959 1.593  1.880  H9  A1BRK 26 
A1BRK H11 H5  H 0 1 N N N N N N 7.345  13.172 25.800 -2.564 2.973  0.756  H11 A1BRK 27 
A1BRK H13 H6  H 0 1 N N N N N N 8.145  8.518  24.626 -4.591 -0.975 -1.272 H13 A1BRK 28 
A1BRK H15 H7  H 0 1 N N N N N N 8.920  14.582 20.705 2.105  0.956  -1.376 H15 A1BRK 29 
A1BRK H14 H8  H 0 1 N N N N N N 9.499  16.191 21.257 3.042  1.871  -0.169 H14 A1BRK 30 
A1BRK H12 H9  H 0 1 N N N N N N 6.248  9.194  26.015 -5.665 1.238  -1.390 H12 A1BRK 31 
A1BRK H6  H10 H 0 1 N N N N N N 12.675 14.124 22.576 2.930  -0.613 3.228  H6  A1BRK 32 
A1BRK H5  H11 H 0 1 N N N N N N 13.081 15.805 23.062 2.099  -1.446 1.891  H5  A1BRK 33 
A1BRK H4  H12 H 0 1 N N N N N N 13.142 15.374 20.564 4.358  0.585  1.579  H4  A1BRK 34 
A1BRK H3  H13 H 0 1 N N N N N N 12.060 16.713 21.074 4.532  -1.181 1.433  H3  A1BRK 35 
A1BRK H   H14 H 0 1 N N N N N N 11.243 13.870 20.283 2.893  -1.166 -0.449 H   A1BRK 36 
A1BRK H1  H15 H 0 1 N N N N N N 10.932 14.952 17.011 3.625  -0.032 -2.782 H1  A1BRK 37 
A1BRK H2  H16 H 0 1 N N N N N N 11.426 13.742 18.148 5.292  0.104  -2.941 H2  A1BRK 38 
# 
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 
A1BRK N   C   SING N N 1  
A1BRK O   C   DOUB N N 2  
A1BRK C   C1  SING N N 3  
A1BRK C1  C2  SING N N 4  
A1BRK C2  C3  SING N N 5  
A1BRK C3  C4  SING N N 6  
A1BRK C4  N1  SING N N 7  
A1BRK N1  C5  SING N N 8  
A1BRK O1  C5  DOUB N N 9  
A1BRK C5  C6  SING N N 10 
A1BRK C6  C7  SING N N 11 
A1BRK C7  C8  DOUB Y N 12 
A1BRK C8  N2  SING Y N 13 
A1BRK N2  C9  DOUB Y N 14 
A1BRK C9  C10 SING Y N 15 
A1BRK C10 C11 DOUB Y N 16 
A1BRK C7  C11 SING Y N 17 
A1BRK C11 C12 SING N N 18 
A1BRK F   C12 SING N N 19 
A1BRK F1  C12 SING N N 20 
A1BRK C12 F2  SING N N 21 
A1BRK C13 N1  SING N N 22 
A1BRK C1  C13 SING N N 23 
A1BRK C4  H7  SING N N 24 
A1BRK C4  H8  SING N N 25 
A1BRK C6  H10 SING N N 26 
A1BRK C6  H9  SING N N 27 
A1BRK C8  H11 SING N N 28 
A1BRK C10 H13 SING N N 29 
A1BRK C13 H15 SING N N 30 
A1BRK C13 H14 SING N N 31 
A1BRK C9  H12 SING N N 32 
A1BRK C3  H6  SING N N 33 
A1BRK C3  H5  SING N N 34 
A1BRK C2  H4  SING N N 35 
A1BRK C2  H3  SING N N 36 
A1BRK C1  H   SING N N 37 
A1BRK N   H1  SING N N 38 
A1BRK N   H2  SING N N 39 
# 
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 
A1BRK SMILES           ACDLabs              14.52   "O=C(Cc1cnccc1C(F)(F)F)N1CCCC(C1)C(N)=O"                                                                                           
A1BRK InChI            InChI                1.06    "InChI=1S/C14H16F3N3O2/c15-14(16,17)11-3-4-19-7-10(11)6-12(21)20-5-1-2-9(8-20)13(18)22/h3-4,7,9H,1-2,5-6,8H2,(H2,18,22)/t9-/m0/s1" 
A1BRK InChIKey         InChI                1.06    YLPGSMZMXYJENJ-VIFPVBQESA-N                                                                                                        
A1BRK SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cnccc2C(F)(F)F"                                                                                       
A1BRK SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cnccc2C(F)(F)F"                                                                                        
A1BRK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cncc(c1C(F)(F)F)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                    
A1BRK SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cncc(c1C(F)(F)F)CC(=O)N2CCCC(C2)C(=O)N"                                                                                         
# 
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 
A1BRK "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[4-(trifluoromethyl)pyridin-3-yl]acetyl}piperidine-3-carboxamide"        
A1BRK "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[4-(trifluoromethyl)pyridin-3-yl]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 
A1BRK "Create component" 2025-01-14 RCSB 
A1BRK "Initial release"  2025-02-26 RCSB 
# 
