data_A1BJ7
# 
_chem_comp.id                                    A1BJ7 
_chem_comp.name                                  "(3R)-1-(5-cyanopyridin-2-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        313.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJ7 
_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        7HPO 
_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 
A1BJ7 N2  N1  N 0 1 N N N N N N -49.647 -29.307 5.617  1.754  -1.166 -0.322 N2  A1BJ7 1  
A1BJ7 C3  C1  C 0 1 Y N N N N N -49.806 -29.067 1.875  5.337  -0.480 -0.291 C3  A1BJ7 2  
A1BJ7 C6  C2  C 0 1 N N N N N N -48.642 -29.237 6.686  1.715  -2.286 0.627  C6  A1BJ7 3  
A1BJ7 C9  C3  C 0 1 N N R N N N -51.286 -30.538 7.021  -0.691 -1.026 -0.380 C9  A1BJ7 4  
A1BJ7 C12 C4  C 0 1 Y N N N N N -56.666 -33.253 7.504  -5.246 2.189  0.390  C12 A1BJ7 5  
A1BJ7 C14 C5  C 0 1 N N N N N N -51.065 -29.400 6.007  0.612  -0.264 -0.126 C14 A1BJ7 6  
A1BJ7 C1  C6  C 0 1 N N N N N N -47.976 -29.080 0.200  6.505  1.657  0.063  C1  A1BJ7 7  
A1BJ7 C10 C7  C 0 1 N N N N N N -52.742 -30.538 7.505  -1.864 -0.106 -0.158 C10 A1BJ7 8  
A1BJ7 C11 C8  C 0 1 Y N N N N N -54.763 -32.012 7.544  -4.202 0.285  -0.116 C11 A1BJ7 9  
A1BJ7 C13 C9  C 0 1 Y N N N N N -57.082 -32.200 8.275  -6.344 1.469  0.151  C13 A1BJ7 10 
A1BJ7 C15 C10 C 0 1 Y N N N N N -47.519 -29.253 2.639  4.053  1.525  0.099  C15 A1BJ7 11 
A1BJ7 C2  C11 C 0 1 Y N N N N N -48.433 -29.132 1.576  5.294  0.900  -0.043 C2  A1BJ7 12 
A1BJ7 C4  C12 C 0 1 Y N N N N N -50.218 -29.113 3.220  4.154  -1.164 -0.385 C4  A1BJ7 13 
A1BJ7 C5  C13 C 0 1 Y N N N N N -49.269 -29.239 4.259  2.953  -0.477 -0.227 C5  A1BJ7 14 
A1BJ7 C7  C14 C 0 1 N N N N N N -48.860 -30.371 7.692  0.445  -3.108 0.395  C7  A1BJ7 15 
A1BJ7 C8  C15 C 0 1 N N N N N N -50.307 -30.398 8.197  -0.781 -2.211 0.586  C8  A1BJ7 16 
A1BJ7 N1  N2  N 0 1 N N N N N N -47.622 -29.036 -0.899 7.465  2.258  0.147  N1  A1BJ7 17 
A1BJ7 N3  N3  N 0 1 N N N N N N -53.418 -31.671 7.251  -3.121 -0.564 -0.321 N3  A1BJ7 18 
A1BJ7 N4  N4  N 0 1 Y N N N N N -55.339 -33.131 7.103  -4.113 1.528  0.239  N4  A1BJ7 19 
A1BJ7 N5  N5  N 0 1 Y N N N N N -47.961 -29.303 3.910  2.940  0.827  0.012  N5  A1BJ7 20 
A1BJ7 O1  O1  O 0 1 N N N N N N -53.203 -29.549 8.073  -1.677 1.047  0.168  O1  A1BJ7 21 
A1BJ7 S1  S1  S 0 1 Y N N N N N -55.828 -31.007 8.511  -5.844 -0.162 -0.287 S1  A1BJ7 22 
A1BJ7 H2  H1  H 0 1 N N N N N N -50.535 -28.983 1.082  6.281  -0.991 -0.410 H2  A1BJ7 23 
A1BJ7 H5  H2  H 0 1 N N N N N N -47.638 -29.329 6.247  2.589  -2.919 0.478  H5  A1BJ7 24 
A1BJ7 H4  H3  H 0 1 N N N N N N -48.729 -28.270 7.204  1.716  -1.899 1.646  H4  A1BJ7 25 
A1BJ7 H1  H4  H 0 1 N N N N N N -51.088 -31.495 6.516  -0.705 -1.391 -1.407 H1  A1BJ7 26 
A1BJ7 H11 H5  H 0 1 N N N N N N -57.299 -34.087 7.237  -5.281 3.229  0.679  H11 A1BJ7 27 
A1BJ7 H13 H6  H 0 1 N N N N N N -51.376 -28.448 6.462  0.618  0.113  0.897  H13 A1BJ7 28 
A1BJ7 H14 H7  H 0 1 N N N N N N -51.672 -29.594 5.111  0.685  0.572  -0.821 H14 A1BJ7 29 
A1BJ7 H12 H8  H 0 1 N N N N N N -58.075 -32.117 8.691  -7.362 1.825  0.215  H12 A1BJ7 30 
A1BJ7 H15 H9  H 0 1 N N N N N N -46.460 -29.306 2.435  4.007  2.586  0.295  H15 A1BJ7 31 
A1BJ7 H3  H10 H 0 1 N N N N N N -51.269 -29.051 3.460  4.153  -2.226 -0.580 H3  A1BJ7 32 
A1BJ7 H7  H11 H 0 1 N N N N N N -48.633 -31.331 7.205  0.450  -3.507 -0.619 H7  A1BJ7 33 
A1BJ7 H6  H12 H 0 1 N N N N N N -48.185 -30.225 8.548  0.408  -3.931 1.110  H6  A1BJ7 34 
A1BJ7 H9  H13 H 0 1 N N N N N N -50.520 -29.463 8.736  -0.807 -1.843 1.612  H9  A1BJ7 35 
A1BJ7 H8  H14 H 0 1 N N N N N N -50.436 -31.251 8.879  -1.686 -2.781 0.379  H8  A1BJ7 36 
A1BJ7 H10 H15 H 0 1 N N N N N N -52.893 -32.382 6.784  -3.270 -1.486 -0.582 H10 A1BJ7 37 
# 
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 
A1BJ7 N1  C1  TRIP N N 1  
A1BJ7 C1  C2  SING N N 2  
A1BJ7 C2  C3  DOUB Y N 3  
A1BJ7 C2  C15 SING Y N 4  
A1BJ7 C3  C4  SING Y N 5  
A1BJ7 C15 N5  DOUB Y N 6  
A1BJ7 C4  C5  DOUB Y N 7  
A1BJ7 N5  C5  SING Y N 8  
A1BJ7 C5  N2  SING N N 9  
A1BJ7 N2  C14 SING N N 10 
A1BJ7 N2  C6  SING N N 11 
A1BJ7 C14 C9  SING N N 12 
A1BJ7 C6  C7  SING N N 13 
A1BJ7 C9  C10 SING N N 14 
A1BJ7 C9  C8  SING N N 15 
A1BJ7 N4  C12 SING Y N 16 
A1BJ7 N4  C11 DOUB Y N 17 
A1BJ7 N3  C10 SING N N 18 
A1BJ7 N3  C11 SING N N 19 
A1BJ7 C12 C13 DOUB Y N 20 
A1BJ7 C10 O1  DOUB N N 21 
A1BJ7 C11 S1  SING Y N 22 
A1BJ7 C7  C8  SING N N 23 
A1BJ7 C13 S1  SING Y N 24 
A1BJ7 C3  H2  SING N N 25 
A1BJ7 C6  H5  SING N N 26 
A1BJ7 C6  H4  SING N N 27 
A1BJ7 C9  H1  SING N N 28 
A1BJ7 C12 H11 SING N N 29 
A1BJ7 C14 H13 SING N N 30 
A1BJ7 C14 H14 SING N N 31 
A1BJ7 C13 H12 SING N N 32 
A1BJ7 C15 H15 SING N N 33 
A1BJ7 C4  H3  SING N N 34 
A1BJ7 C7  H7  SING N N 35 
A1BJ7 C7  H6  SING N N 36 
A1BJ7 C8  H9  SING N N 37 
A1BJ7 C8  H8  SING N N 38 
A1BJ7 N3  H10 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 
A1BJ7 SMILES           ACDLabs              14.52   "O=C(Nc1nccs1)C1CCCN(C1)c1ccc(C#N)cn1"                                                                                                   
A1BJ7 InChI            InChI                1.06    "InChI=1S/C15H15N5OS/c16-8-11-3-4-13(18-9-11)20-6-1-2-12(10-20)14(21)19-15-17-5-7-22-15/h3-5,7,9,12H,1-2,6,10H2,(H,17,19,21)/t12-/m1/s1" 
A1BJ7 InChIKey         InChI                1.06    KYBSSKSLTPOZCU-GFCCVEGCSA-N                                                                                                              
A1BJ7 SMILES_CANONICAL CACTVS               3.385   "O=C(Nc1sccn1)[C@@H]2CCCN(C2)c3ccc(cn3)C#N"                                                                                              
A1BJ7 SMILES           CACTVS               3.385   "O=C(Nc1sccn1)[CH]2CCCN(C2)c3ccc(cn3)C#N"                                                                                                
A1BJ7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ncc1C#N)N2CCC[C@H](C2)C(=O)Nc3nccs3"                                                                                               
A1BJ7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ncc1C#N)N2CCCC(C2)C(=O)Nc3nccs3"                                                                                                   
# 
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 
A1BJ7 "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-1-(5-cyanopyridin-2-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide"       
A1BJ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-1-(5-cyanopyridin-2-yl)-~{N}-(1,3-thiazol-2-yl)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 
A1BJ7 "Create component" 2024-12-09 RCSB 
A1BJ7 "Initial release"  2025-08-20 RCSB 
# 
