data_A1B5J
# 
_chem_comp.id                                    A1B5J 
_chem_comp.name                                  "(3S)-1-[(2-chloropyridin-3-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 Cl N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_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                        281.738 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5J 
_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        7I6Y 
_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 
A1B5J N1  N1  N  0 1 N N N N N N 25.141 13.710 10.376 1.105  0.564  -0.125 N1  A1B5J 1  
A1B5J C4  C1  C  0 1 N N N N N N 24.103 14.421 9.609  1.419  1.978  0.119  C4  A1B5J 2  
A1B5J C5  C2  C  0 1 N N N N N N 25.855 12.652 9.932  -0.148 0.098  0.054  C5  A1B5J 3  
A1B5J C6  C3  C  0 1 N N N N N N 25.451 12.071 8.588  -1.241 1.031  0.507  C6  A1B5J 4  
A1B5J C7  C4  C  0 1 Y N N N N N 26.376 10.965 8.138  -2.534 0.268  0.629  C7  A1B5J 5  
A1B5J C8  C5  C  0 1 Y N N N N N 27.361 11.207 7.187  -2.981 -0.164 1.868  C8  A1B5J 6  
A1B5J C10 C6  C  0 1 Y N N N N N 27.900 8.886  7.200  -4.880 -1.104 0.768  C10 A1B5J 7  
A1B5J CL  CL1 CL 0 0 N N N N N N 24.960 9.235  9.666  -2.751 0.533  -2.052 CL  A1B5J 8  
A1B5J C11 C7  C  0 1 Y N N N N N 26.242 9.616  8.552  -3.295 -0.007 -0.494 C11 A1B5J 9  
A1B5J N2  N2  N  0 1 Y N N N N N 26.966 8.604  8.127  -4.428 -0.675 -0.394 N2  A1B5J 10 
A1B5J C9  C8  C  0 1 Y N N N N N 28.128 10.160 6.701  -4.177 -0.863 1.933  C9  A1B5J 11 
A1B5J O1  O1  O  0 1 N N N N N N 26.769 12.170 10.582 -0.395 -1.071 -0.150 O1  A1B5J 12 
A1B5J C3  C9  C  0 1 N N N N N N 22.770 14.368 10.339 2.596  2.060  1.096  C3  A1B5J 13 
A1B5J C2  C10 C  0 1 N N N N N N 22.918 14.874 11.787 3.767  1.241  0.549  C2  A1B5J 14 
A1B5J C12 C11 C  0 1 N N N N N N 25.333 14.224 11.735 2.180  -0.332 -0.572 C12 A1B5J 15 
A1B5J C1  C12 C  0 1 N N S N N N 24.023 14.103 12.529 3.349  -0.225 0.418  C1  A1B5J 16 
A1B5J C   C13 C  0 1 N N N N N N 24.170 14.578 13.965 4.512  -1.037 -0.090 C   A1B5J 17 
A1B5J O   O2  O  0 1 N N N N N N 24.636 15.695 14.224 5.572  -0.496 -0.326 O   A1B5J 18 
A1B5J N   N3  N  0 1 N N N N N N 23.829 13.703 14.907 4.376  -2.364 -0.284 N   A1B5J 19 
A1B5J H8  H1  H  0 1 N N N N N N 23.994 13.947 8.622  1.691  2.459  -0.821 H8  A1B5J 20 
A1B5J H7  H2  H  0 1 N N N N N N 24.404 15.471 9.481  0.550  2.477  0.547  H7  A1B5J 21 
A1B5J H10 H3  H  0 1 N N N N N N 24.431 11.667 8.670  -0.977 1.456  1.476  H10 A1B5J 22 
A1B5J H9  H4  H  0 1 N N N N N N 25.468 12.874 7.836  -1.360 1.833  -0.221 H9  A1B5J 23 
A1B5J H11 H5  H  0 1 N N N N N N 27.528 12.211 6.827  -2.410 0.039  2.763  H11 A1B5J 24 
A1B5J H13 H6  H  0 1 N N N N N N 28.506 8.075  6.824  -5.812 -1.648 0.811  H13 A1B5J 25 
A1B5J H12 H7  H  0 1 N N N N N N 28.886 10.332 5.951  -4.554 -1.214 2.882  H12 A1B5J 26 
A1B5J H6  H8  H  0 1 N N N N N N 22.409 13.329 10.355 2.901  3.100  1.211  H6  A1B5J 27 
A1B5J H5  H9  H  0 1 N N N N N N 22.043 15.001 9.809  2.293  1.661  2.064  H5  A1B5J 28 
A1B5J H4  H10 H  0 1 N N N N N N 21.964 14.734 12.316 4.053  1.626  -0.431 H4  A1B5J 29 
A1B5J H3  H11 H  0 1 N N N N N N 23.175 15.944 11.770 4.614  1.318  1.230  H3  A1B5J 30 
A1B5J H15 H12 H  0 1 N N N N N N 26.119 13.642 12.238 1.813  -1.359 -0.598 H15 A1B5J 31 
A1B5J H14 H13 H  0 1 N N N N N N 25.634 15.281 11.686 2.510  -0.038 -1.568 H14 A1B5J 32 
A1B5J H   H14 H  0 1 N N N N N N 23.738 13.041 12.549 3.039  -0.603 1.393  H   A1B5J 33 
A1B5J H2  H15 H  0 1 N N N N N N 23.946 13.937 15.872 3.528  -2.796 -0.095 H2  A1B5J 34 
A1B5J H1  H16 H  0 1 N N N N N N 23.456 12.811 14.650 5.125  -2.886 -0.611 H1  A1B5J 35 
# 
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 
A1B5J N   C   SING N N 1  
A1B5J O   C   DOUB N N 2  
A1B5J C   C1  SING N N 3  
A1B5J C1  C2  SING N N 4  
A1B5J C2  C3  SING N N 5  
A1B5J C3  C4  SING N N 6  
A1B5J C4  N1  SING N N 7  
A1B5J N1  C5  SING N N 8  
A1B5J O1  C5  DOUB N N 9  
A1B5J C5  C6  SING N N 10 
A1B5J C6  C7  SING N N 11 
A1B5J C7  C8  DOUB Y N 12 
A1B5J C8  C9  SING Y N 13 
A1B5J C9  C10 DOUB Y N 14 
A1B5J C10 N2  SING Y N 15 
A1B5J N2  C11 DOUB Y N 16 
A1B5J C7  C11 SING Y N 17 
A1B5J C11 CL  SING N N 18 
A1B5J C12 N1  SING N N 19 
A1B5J C1  C12 SING N N 20 
A1B5J C4  H8  SING N N 21 
A1B5J C4  H7  SING N N 22 
A1B5J C6  H10 SING N N 23 
A1B5J C6  H9  SING N N 24 
A1B5J C8  H11 SING N N 25 
A1B5J C10 H13 SING N N 26 
A1B5J C9  H12 SING N N 27 
A1B5J C3  H6  SING N N 28 
A1B5J C3  H5  SING N N 29 
A1B5J C2  H4  SING N N 30 
A1B5J C2  H3  SING N N 31 
A1B5J C12 H15 SING N N 32 
A1B5J C12 H14 SING N N 33 
A1B5J C1  H   SING N N 34 
A1B5J N   H2  SING N N 35 
A1B5J N   H1  SING N N 36 
# 
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 
A1B5J SMILES           ACDLabs              14.52   "O=C(Cc1cccnc1Cl)N1CCCC(C1)C(N)=O"                                                                                        
A1B5J InChI            InChI                1.06    "InChI=1S/C13H16ClN3O2/c14-12-9(3-1-5-16-12)7-11(18)17-6-2-4-10(8-17)13(15)19/h1,3,5,10H,2,4,6-8H2,(H2,15,19)/t10-/m0/s1" 
A1B5J InChIKey         InChI                1.06    MVRLSGDTKPBMCQ-JTQLQIEISA-N                                                                                               
A1B5J SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccnc2Cl"                                                                                    
A1B5J SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccnc2Cl"                                                                                     
A1B5J SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)Cl)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                               
A1B5J SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)Cl)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 
A1B5J "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-chloropyridin-3-yl)acetyl]piperidine-3-carboxamide"           
A1B5J "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-chloranylpyridin-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 
A1B5J "Create component" 2025-03-24 RCSB 
A1B5J "Initial release"  2025-04-02 RCSB 
# 
