data_A1B5L
# 
_chem_comp.id                                    A1B5L 
_chem_comp.name                                  "(3S)-1-[(6-cyanopyridin-2-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_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                        272.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5L 
_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        7I70 
_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 
A1B5L N1  N1  N 0 1 N N N N N N 25.174 14.069 10.557 1.264  -0.449 0.588  N1  A1B5L 1  
A1B5L N3  N2  N 0 1 Y N N N N N 25.341 10.207 9.016  -2.909 0.128  0.454  N3  A1B5L 2  
A1B5L C4  C1  C 0 1 Y N N N N N 27.086 10.932 7.545  -3.045 -1.721 -0.990 C4  A1B5L 3  
A1B5L C5  C2  C 0 1 Y N N N N N 26.015 11.176 8.384  -2.373 -0.967 -0.041 C5  A1B5L 4  
A1B5L C6  C3  C 0 1 N N N N N N 25.516 12.568 8.671  -1.011 -1.407 0.429  C6  A1B5L 5  
A1B5L C7  C4  C 0 1 N N N N N N 25.831 12.991 10.094 -0.026 -0.283 0.235  C7  A1B5L 6  
A1B5L C8  C5  C 0 1 N N N N N N 24.112 14.769 9.821  1.725  -1.720 1.163  C8  A1B5L 7  
A1B5L C10 C6  C 0 1 N N N N N N 22.926 15.065 12.014 3.990  -1.142 0.280  C10 A1B5L 8  
A1B5L C13 C7  C 0 1 N N N N N N 25.365 14.504 11.941 2.238  0.635  0.399  C13 A1B5L 9  
A1B5L O1  O1  O 0 1 N N N N N N 24.644 15.805 14.474 5.597  0.942  -0.057 O1  A1B5L 10 
A1B5L C12 C8  C 0 1 N N N N N N 24.215 14.686 14.156 4.490  1.158  -0.502 C12 A1B5L 11 
A1B5L N2  N3  N 0 1 N N N N N N 23.883 13.755 15.045 4.215  2.345  -1.078 N2  A1B5L 12 
A1B5L C11 C9  C 0 1 N N S N N N 24.061 14.285 12.701 3.422  0.099  -0.412 C11 A1B5L 13 
A1B5L C9  C10 C 0 1 N N N N N N 22.785 14.651 10.544 2.915  -2.230 0.343  C9  A1B5L 14 
A1B5L O   O2  O 0 1 N N N N N N 26.675 12.416 10.758 -0.394 0.771  -0.238 O   A1B5L 15 
A1B5L C3  C11 C 0 1 Y N N N N N 27.518 9.627  7.385  -4.298 -1.314 -1.420 C3  A1B5L 16 
A1B5L C2  C12 C 0 1 Y N N N N N 26.858 8.613  8.056  -4.838 -0.157 -0.881 C2  A1B5L 17 
A1B5L C1  C13 C 0 1 Y N N N N N 25.753 8.946  8.823  -4.107 0.553  0.070  C1  A1B5L 18 
A1B5L C   C14 C 0 1 N N N N N N 24.873 7.924  9.346  -4.651 1.750  0.637  C   A1B5L 19 
A1B5L N   N4  N 0 1 N N N N N N 24.159 7.145  9.776  -5.083 2.699  1.086  N   A1B5L 20 
A1B5L H3  H1  H 0 1 N N N N N N 27.575 11.743 7.025  -2.596 -2.618 -1.390 H3  A1B5L 21 
A1B5L H4  H2  H 0 1 N N N N N N 25.997 13.271 7.975  -1.059 -1.670 1.486  H4  A1B5L 22 
A1B5L H5  H3  H 0 1 N N N N N N 24.426 12.594 8.524  -0.690 -2.275 -0.147 H5  A1B5L 23 
A1B5L H6  H4  H 0 1 N N N N N N 24.378 15.832 9.729  2.034  -1.564 2.196  H6  A1B5L 24 
A1B5L H7  H5  H 0 1 N N N N N N 24.017 14.326 8.819  0.918  -2.452 1.128  H7  A1B5L 25 
A1B5L H10 H6  H 0 1 N N N N N N 23.147 16.141 12.065 4.847  -1.511 -0.282 H10 A1B5L 26 
A1B5L H11 H7  H 0 1 N N N N N N 21.981 14.860 12.538 4.302  -0.882 1.291  H11 A1B5L 27 
A1B5L H14 H8  H 0 1 N N N N N N 25.632 15.571 11.961 1.768  1.458  -0.140 H14 A1B5L 28 
A1B5L H15 H9  H 0 1 N N N N N N 26.169 13.916 12.407 2.589  0.984  1.370  H15 A1B5L 29 
A1B5L H12 H10 H 0 1 N N N N N N 23.975 13.942 16.023 4.903  3.027  -1.136 H12 A1B5L 30 
A1B5L H13 H11 H 0 1 N N N N N N 23.542 12.867 14.736 3.330  2.518  -1.434 H13 A1B5L 31 
A1B5L H   H12 H 0 1 N N N N N N 23.813 13.214 12.660 3.085  -0.165 -1.415 H   A1B5L 32 
A1B5L H8  H13 H 0 1 N N N N N N 22.048 15.305 10.054 3.327  -3.122 0.815  H8  A1B5L 33 
A1B5L H9  H14 H 0 1 N N N N N N 22.439 13.608 10.495 2.583  -2.473 -0.667 H9  A1B5L 34 
A1B5L H2  H15 H 0 1 N N N N N N 28.359 9.403  6.745  -4.841 -1.885 -2.158 H2  A1B5L 35 
A1B5L H1  H16 H 0 1 N N N N N N 27.195 7.589  7.984  -5.813 0.189  -1.193 H1  A1B5L 36 
# 
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 
A1B5L N   C   TRIP N N 1  
A1B5L C   C1  SING N N 2  
A1B5L C1  C2  DOUB Y N 3  
A1B5L C2  C3  SING Y N 4  
A1B5L C3  C4  DOUB Y N 5  
A1B5L C4  C5  SING Y N 6  
A1B5L C5  C6  SING N N 7  
A1B5L C6  C7  SING N N 8  
A1B5L O   C7  DOUB N N 9  
A1B5L C7  N1  SING N N 10 
A1B5L N1  C8  SING N N 11 
A1B5L C8  C9  SING N N 12 
A1B5L C9  C10 SING N N 13 
A1B5L C10 C11 SING N N 14 
A1B5L C11 C12 SING N N 15 
A1B5L N2  C12 SING N N 16 
A1B5L C12 O1  DOUB N N 17 
A1B5L C13 C11 SING N N 18 
A1B5L N1  C13 SING N N 19 
A1B5L N3  C5  DOUB Y N 20 
A1B5L C1  N3  SING Y N 21 
A1B5L C4  H3  SING N N 22 
A1B5L C6  H4  SING N N 23 
A1B5L C6  H5  SING N N 24 
A1B5L C8  H6  SING N N 25 
A1B5L C8  H7  SING N N 26 
A1B5L C10 H10 SING N N 27 
A1B5L C10 H11 SING N N 28 
A1B5L C13 H14 SING N N 29 
A1B5L C13 H15 SING N N 30 
A1B5L N2  H12 SING N N 31 
A1B5L N2  H13 SING N N 32 
A1B5L C11 H   SING N N 33 
A1B5L C9  H8  SING N N 34 
A1B5L C9  H9  SING N N 35 
A1B5L C3  H2  SING N N 36 
A1B5L C2  H1  SING N N 37 
# 
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 
A1B5L SMILES           ACDLabs              14.52   "O=C(Cc1cccc(C#N)n1)N1CCCC(C1)C(N)=O"                                                                                        
A1B5L InChI            InChI                1.06    "InChI=1S/C14H16N4O2/c15-8-12-5-1-4-11(17-12)7-13(19)18-6-2-3-10(9-18)14(16)20/h1,4-5,10H,2-3,6-7,9H2,(H2,16,20)/t10-/m0/s1" 
A1B5L InChIKey         InChI                1.06    SLDWUJQMGFUKGI-JTQLQIEISA-N                                                                                                  
A1B5L SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc(n2)C#N"                                                                                    
A1B5L SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc(n2)C#N"                                                                                     
A1B5L SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(nc(c1)C#N)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                 
A1B5L SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(nc(c1)C#N)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 
A1B5L "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(6-cyanopyridin-2-yl)acetyl]piperidine-3-carboxamide"        
A1B5L "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(6-cyanopyridin-2-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 
A1B5L "Create component" 2025-03-24 RCSB 
A1B5L "Initial release"  2025-04-02 RCSB 
# 
