data_A1BPW
# 
_chem_comp.id                                    A1BPW 
_chem_comp.name                                  "(3S)-1-{[2-(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                     2025-01-13 
_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                     A1BPW 
_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        7HY7 
_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 
A1BPW N1  N1  N 0 1 N N N N N N 11.049 13.170 22.228 1.374  0.825  0.613  N1  A1BPW 1  
A1BPW C4  C1  C 0 1 N N N N N N 12.498 13.303 22.420 1.677  0.616  2.036  C4  A1BPW 2  
A1BPW C5  C2  C 0 1 N N N N N N 10.325 12.690 23.259 0.097  0.897  0.186  C5  A1BPW 3  
A1BPW C6  C3  C 0 1 N N N N N N 8.999  12.040 22.929 -1.035 0.764  1.171  C6  A1BPW 4  
A1BPW C7  C4  C 0 1 Y N N N N N 8.584  11.079 24.019 -2.350 0.881  0.444  C7  A1BPW 5  
A1BPW C8  C5  C 0 1 Y N N N N N 7.765  11.524 25.054 -3.003 2.101  0.366  C8  A1BPW 6  
A1BPW C10 C6  C 0 1 Y N N N N N 7.375  9.258  25.678 -4.718 1.010  -0.887 C10 A1BPW 7  
A1BPW C13 C7  C 0 1 N N N N N N 10.513 13.590 20.925 2.489  0.959  -0.335 C13 A1BPW 8  
A1BPW F2  F1  F 0 1 N N N N N N 11.090 8.996  23.646 -2.639 -2.247 1.056  F2  A1BPW 9  
A1BPW C12 C8  C 0 1 N N N N N N 9.896  9.005  23.064 -2.213 -1.557 -0.084 C12 A1BPW 10 
A1BPW F   F2  F 0 1 N N N N N N 9.626  7.745  22.759 -0.831 -1.350 -0.015 F   A1BPW 11 
A1BPW F1  F3  F 0 1 N N N N N N 10.021 9.594  21.884 -2.515 -2.309 -1.224 F1  A1BPW 12 
A1BPW C11 C9  C 0 1 Y N N N N N 8.831  9.647  23.936 -2.917 -0.227 -0.159 C11 A1BPW 13 
A1BPW N2  N2  N 0 1 Y N N N N N 8.205  8.776  24.734 -4.067 -0.133 -0.797 N2  A1BPW 14 
A1BPW C9  C10 C 0 1 Y N N N N N 7.149  10.607 25.891 -4.210 2.161  -0.314 C9  A1BPW 15 
A1BPW O1  O1  O 0 1 N N N N N N 10.722 12.747 24.415 -0.140 1.069  -0.991 O1  A1BPW 16 
A1BPW C3  C11 C 0 1 N N N N N N 12.952 14.695 22.060 2.611  -0.590 2.169  C3  A1BPW 17 
A1BPW C2  C12 C 0 1 N N N N N N 12.438 15.129 20.686 3.844  -0.376 1.289  C2  A1BPW 18 
A1BPW C1  C13 C 0 1 N N S N N N 11.637 14.032 19.974 3.415  -0.252 -0.180 C1  A1BPW 19 
A1BPW C   C14 C 0 1 N N N N N N 11.189 14.505 18.601 4.635  -0.073 -1.046 C   A1BPW 20 
A1BPW O   O2  O 0 1 N N N N N N 10.640 15.598 18.453 5.738  -0.048 -0.543 O   A1BPW 21 
A1BPW N   N3  N 0 1 N N N N N N 11.490 13.713 17.583 4.501  0.059  -2.381 N   A1BPW 22 
A1BPW H8  H1  H 0 1 N N N N N N 13.017 12.576 21.778 2.166  1.503  2.439  H8  A1BPW 23 
A1BPW H7  H2  H 0 1 N N N N N N 12.744 13.103 23.473 0.753  0.428  2.582  H7  A1BPW 24 
A1BPW H9  H3  H 0 1 N N N N N N 8.231  12.821 22.825 -0.977 -0.207 1.663  H9  A1BPW 25 
A1BPW H10 H4  H 0 1 N N N N N N 9.093  11.490 21.981 -0.962 1.555  1.918  H10 A1BPW 26 
A1BPW H11 H5  H 0 1 N N N N N N 7.610  12.582 25.204 -2.582 2.984  0.823  H11 A1BPW 27 
A1BPW H13 H6  H 0 1 N N N N N N 6.855  8.550  26.306 -5.657 1.049  -1.419 H13 A1BPW 28 
A1BPW H15 H7  H 0 1 N N N N N N 9.971  12.747 20.472 2.101  0.994  -1.352 H15 A1BPW 29 
A1BPW H14 H8  H 0 1 N N N N N N 9.821  14.431 21.077 3.041  1.874  -0.122 H14 A1BPW 30 
A1BPW H12 H9  H 0 1 N N N N N N 6.506  10.938 26.693 -4.747 3.095  -0.395 H12 A1BPW 31 
A1BPW H6  H10 H 0 1 N N N N N N 14.052 14.719 22.051 2.920  -0.698 3.209  H6  A1BPW 32 
A1BPW H5  H11 H 0 1 N N N N N N 12.576 15.398 22.818 2.088  -1.492 1.850  H5  A1BPW 33 
A1BPW H4  H12 H 0 1 N N N N N N 13.300 15.398 20.058 4.352  0.539  1.592  H4  A1BPW 34 
A1BPW H3  H13 H 0 1 N N N N N N 11.790 16.009 20.815 4.522  -1.223 1.401  H3  A1BPW 35 
A1BPW H   H14 H 0 1 N N N N N N 12.307 13.172 19.830 2.883  -1.154 -0.481 H   A1BPW 36 
A1BPW H1  H15 H 0 1 N N N N N N 11.271 13.995 16.649 3.618  0.038  -2.783 H1  A1BPW 37 
A1BPW H2  H16 H 0 1 N N N N N N 11.936 12.833 17.749 5.286  0.174  -2.939 H2  A1BPW 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 
A1BPW N   C   SING N N 1  
A1BPW O   C   DOUB N N 2  
A1BPW C   C1  SING N N 3  
A1BPW C1  C2  SING N N 4  
A1BPW C2  C3  SING N N 5  
A1BPW C3  C4  SING N N 6  
A1BPW C4  N1  SING N N 7  
A1BPW N1  C5  SING N N 8  
A1BPW O1  C5  DOUB N N 9  
A1BPW C5  C6  SING N N 10 
A1BPW C6  C7  SING N N 11 
A1BPW C7  C8  DOUB Y N 12 
A1BPW C8  C9  SING Y N 13 
A1BPW C9  C10 DOUB Y N 14 
A1BPW C10 N2  SING Y N 15 
A1BPW N2  C11 DOUB Y N 16 
A1BPW C7  C11 SING Y N 17 
A1BPW C11 C12 SING N N 18 
A1BPW F   C12 SING N N 19 
A1BPW F1  C12 SING N N 20 
A1BPW C12 F2  SING N N 21 
A1BPW C13 N1  SING N N 22 
A1BPW C1  C13 SING N N 23 
A1BPW C4  H8  SING N N 24 
A1BPW C4  H7  SING N N 25 
A1BPW C6  H9  SING N N 26 
A1BPW C6  H10 SING N N 27 
A1BPW C8  H11 SING N N 28 
A1BPW C10 H13 SING N N 29 
A1BPW C13 H15 SING N N 30 
A1BPW C13 H14 SING N N 31 
A1BPW C9  H12 SING N N 32 
A1BPW C3  H6  SING N N 33 
A1BPW C3  H5  SING N N 34 
A1BPW C2  H4  SING N N 35 
A1BPW C2  H3  SING N N 36 
A1BPW C1  H   SING N N 37 
A1BPW N   H1  SING N N 38 
A1BPW 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 
A1BPW SMILES           ACDLabs              14.52   "O=C(Cc1cccnc1C(F)(F)F)N1CCCC(C1)C(N)=O"                                                                                           
A1BPW InChI            InChI                1.06    "InChI=1S/C14H16F3N3O2/c15-14(16,17)12-9(3-1-5-19-12)7-11(21)20-6-2-4-10(8-20)13(18)22/h1,3,5,10H,2,4,6-8H2,(H2,18,22)/t10-/m0/s1" 
A1BPW InChIKey         InChI                1.06    JGDJTUIKIOFGTA-JTQLQIEISA-N                                                                                                        
A1BPW SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccnc2C(F)(F)F"                                                                                       
A1BPW SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccnc2C(F)(F)F"                                                                                        
A1BPW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)C(F)(F)F)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                  
A1BPW SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)C(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 
A1BPW "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-(trifluoromethyl)pyridin-3-yl]acetyl}piperidine-3-carboxamide"        
A1BPW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[2-(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 
A1BPW "Create component" 2025-01-13 RCSB 
A1BPW "Initial release"  2025-02-26 RCSB 
# 
