data_A1B5T
# 
_chem_comp.id                                    A1B5T 
_chem_comp.name                                  "(3S)-1-[(4-cyanopyrimidin-5-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N5 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                        273.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5T 
_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        7I7D 
_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 
A1B5T N1  N1  N 0 1 Y N N N N N 8.217  8.959  25.489 -4.353 0.659  -0.892 N1  A1B5T 1  
A1B5T N3  N2  N 0 1 N N N N N N 10.355 13.552 22.479 1.016  -0.474 0.732  N3  A1B5T 2  
A1B5T C4  C1  C 0 1 Y N N N N N 8.918  11.204 25.034 -2.698 -0.349 0.439  C4  A1B5T 3  
A1B5T C5  C2  C 0 1 N N N N N N 9.920  12.173 24.453 -1.380 -1.066 0.576  C5  A1B5T 4  
A1B5T C6  C3  C 0 1 N N N N N N 9.599  12.568 23.021 -0.261 -0.058 0.613  C6  A1B5T 5  
A1B5T C7  C4  C 0 1 N N N N N N 11.404 14.292 23.201 1.332  -1.905 0.826  C7  A1B5T 6  
A1B5T C8  C5  C 0 1 N N N N N N 12.715 14.278 22.434 2.360  -2.256 -0.253 C8  A1B5T 7  
A1B5T C10 C6  C 0 1 N N S N N N 11.415 13.953 20.288 3.138  0.119  -0.316 C10 A1B5T 8  
A1B5T O1  O1  O 0 1 N N N N N N 10.781 15.581 18.630 5.437  0.552  0.002  O1  A1B5T 9  
A1B5T C11 C7  C 0 1 N N N N N N 11.199 14.435 18.864 4.339  1.024  -0.211 C11 A1B5T 10 
A1B5T N4  N3  N 0 1 N N N N N N 11.471 13.555 17.911 4.195  2.356  -0.354 N4  A1B5T 11 
A1B5T C9  C8  C 0 1 N N N N N N 12.507 14.767 20.996 3.574  -1.334 -0.115 C9  A1B5T 12 
A1B5T C12 C9  C 0 1 N N N N N N 10.118 14.006 21.104 2.119  0.497  0.764  C12 A1B5T 13 
A1B5T O   O2  O 0 1 N N N N N N 8.678  12.046 22.408 -0.509 1.126  0.536  O   A1B5T 14 
A1B5T C1  C10 C 0 1 Y N N N N N 9.038  9.824  24.866 -3.183 0.027  -0.817 C1  A1B5T 15 
A1B5T C   C11 C 0 1 N N N N N N 10.032 9.244  23.989 -2.436 -0.264 -2.003 C   A1B5T 16 
A1B5T N   N4  N 0 1 N N N N N N 10.829 8.827  23.283 -1.842 -0.495 -2.944 N   A1B5T 17 
A1B5T C3  C12 C 0 1 Y N N N N N 7.881  11.624 25.844 -3.461 -0.043 1.555  C3  A1B5T 18 
A1B5T N2  N5  N 0 1 Y N N N N N 7.044  10.794 26.470 -4.613 0.587  1.395  N2  A1B5T 19 
A1B5T C2  C13 C 0 1 Y N N N N N 7.275  9.503  26.263 -5.043 0.928  0.196  C2  A1B5T 20 
A1B5T H3  H1  H 0 1 N N N N N N 9.931  13.081 25.074 -1.377 -1.647 1.498  H3  A1B5T 21 
A1B5T H4  H2  H 0 1 N N N N N N 10.915 11.704 24.473 -1.240 -1.734 -0.274 H4  A1B5T 22 
A1B5T H6  H3  H 0 1 N N N N N N 11.079 15.334 23.337 1.746  -2.124 1.811  H6  A1B5T 23 
A1B5T H5  H4  H 0 1 N N N N N N 11.559 13.825 24.185 0.425  -2.491 0.671  H5  A1B5T 24 
A1B5T H7  H5  H 0 1 N N N N N N 13.436 14.938 22.939 2.675  -3.292 -0.133 H7  A1B5T 25 
A1B5T H8  H6  H 0 1 N N N N N N 13.110 13.252 22.413 1.913  -2.123 -1.238 H8  A1B5T 26 
A1B5T H   H7  H 0 1 N N N N N N 11.747 12.905 20.248 2.684  0.230  -1.300 H   A1B5T 27 
A1B5T H12 H8  H 0 1 N N N N N N 11.342 13.802 16.951 3.317  2.733  -0.525 H12 A1B5T 28 
A1B5T H11 H9  H 0 1 N N N N N N 11.806 12.644 18.152 4.968  2.938  -0.287 H11 A1B5T 29 
A1B5T H9  H10 H 0 1 N N N N N N 12.210 15.826 21.016 4.006  -1.449 0.880  H9  A1B5T 30 
A1B5T H10 H11 H 0 1 N N N N N N 13.451 14.662 20.441 4.318  -1.597 -0.866 H10 A1B5T 31 
A1B5T H13 H12 H 0 1 N N N N N N 9.745  15.041 21.124 1.732  1.496  0.567  H13 A1B5T 32 
A1B5T H14 H13 H 0 1 N N N N N N 9.367  13.355 20.632 2.597  0.474  1.742  H14 A1B5T 33 
A1B5T H2  H14 H 0 1 N N N N N N 7.739  12.686 25.979 -3.119 -0.317 2.542  H2  A1B5T 34 
A1B5T H1  H15 H 0 1 N N N N N N 6.625  8.813  26.781 -5.988 1.442  0.104  H1  A1B5T 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 
A1B5T N   C   TRIP N N 1  
A1B5T C   C1  SING N N 2  
A1B5T C1  N1  DOUB Y N 3  
A1B5T N1  C2  SING Y N 4  
A1B5T C2  N2  DOUB Y N 5  
A1B5T N2  C3  SING Y N 6  
A1B5T C3  C4  DOUB Y N 7  
A1B5T C1  C4  SING Y N 8  
A1B5T C4  C5  SING N N 9  
A1B5T C5  C6  SING N N 10 
A1B5T O   C6  DOUB N N 11 
A1B5T C6  N3  SING N N 12 
A1B5T N3  C7  SING N N 13 
A1B5T C7  C8  SING N N 14 
A1B5T C8  C9  SING N N 15 
A1B5T C9  C10 SING N N 16 
A1B5T C10 C11 SING N N 17 
A1B5T N4  C11 SING N N 18 
A1B5T C11 O1  DOUB N N 19 
A1B5T C12 C10 SING N N 20 
A1B5T N3  C12 SING N N 21 
A1B5T C5  H3  SING N N 22 
A1B5T C5  H4  SING N N 23 
A1B5T C7  H6  SING N N 24 
A1B5T C7  H5  SING N N 25 
A1B5T C8  H7  SING N N 26 
A1B5T C8  H8  SING N N 27 
A1B5T C10 H   SING N N 28 
A1B5T N4  H12 SING N N 29 
A1B5T N4  H11 SING N N 30 
A1B5T C9  H9  SING N N 31 
A1B5T C9  H10 SING N N 32 
A1B5T C12 H13 SING N N 33 
A1B5T C12 H14 SING N N 34 
A1B5T C3  H2  SING N N 35 
A1B5T C2  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 
A1B5T SMILES           ACDLabs              14.52   "O=C(Cc1cncnc1C#N)N1CCCC(C1)C(N)=O"                                                                                  
A1B5T InChI            InChI                1.06    "InChI=1S/C13H15N5O2/c14-5-11-10(6-16-8-17-11)4-12(19)18-3-1-2-9(7-18)13(15)20/h6,8-9H,1-4,7H2,(H2,15,20)/t9-/m0/s1" 
A1B5T InChIKey         InChI                1.06    WXXXEMOOVWCNSU-VIFPVBQESA-N                                                                                          
A1B5T SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cncnc2C#N"                                                                              
A1B5T SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cncnc2C#N"                                                                               
A1B5T SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(c(ncn1)C#N)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                         
A1B5T SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(c(ncn1)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 
A1B5T "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(4-cyanopyrimidin-5-yl)acetyl]piperidine-3-carboxamide"        
A1B5T "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(4-cyanopyrimidin-5-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 
A1B5T "Create component" 2025-03-24 RCSB 
A1B5T "Initial release"  2025-04-02 RCSB 
# 
