data_A1B4Z
# 
_chem_comp.id                                    A1B4Z 
_chem_comp.name                                  "(3S)-1-[(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 Cl 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                        282.726 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4Z 
_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        7I6K 
_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 
A1B4Z N1  N1  N  0 1 N N N N N N 25.185 13.755 10.449 1.134  0.552  0.078  N1  A1B4Z 1  
A1B4Z N3  N2  N  0 1 Y N N N N N 28.056 9.038  7.216  -4.773 -1.478 0.313  N3  A1B4Z 2  
A1B4Z C4  C1  C  0 1 N N N N N N 24.139 14.454 9.686  1.424  1.760  0.863  C4  A1B4Z 3  
A1B4Z C5  C2  C  0 1 N N N N N N 25.899 12.698 10.008 -0.109 0.033  0.052  C5  A1B4Z 4  
A1B4Z C6  C3  C  0 1 N N N N N N 25.559 12.182 8.619  -1.217 0.691  0.834  C6  A1B4Z 5  
A1B4Z C7  C4  C  0 1 Y N N N N N 26.437 11.041 8.187  -2.497 -0.081 0.637  C7  A1B4Z 6  
A1B4Z C8  C5  C  0 1 Y N N N N N 28.181 10.324 6.899  -3.931 -1.752 1.289  C8  A1B4Z 7  
A1B4Z C10 C6  C  0 1 Y N N N N N 26.207 9.731  8.548  -3.358 0.238  -0.402 C10 A1B4Z 8  
A1B4Z CL  CL1 CL 0 0 N N N N N N 24.917 9.280  9.613  -2.986 1.531  -1.500 CL  A1B4Z 9  
A1B4Z C9  C7  C  0 1 Y N N N N N 27.039 8.757  8.034  -4.524 -0.500 -0.543 C9  A1B4Z 10 
A1B4Z N2  N3  N  0 1 Y N N N N N 27.434 11.339 7.333  -2.814 -1.072 1.454  N2  A1B4Z 11 
A1B4Z O1  O1  O  0 1 N N N N N N 26.794 12.207 10.674 -0.336 -0.965 -0.599 O1  A1B4Z 12 
A1B4Z C3  C8  C  0 1 N N N N N N 22.794 14.400 10.410 2.602  1.469  1.798  C3  A1B4Z 13 
A1B4Z C2  C9  C  0 1 N N N N N N 22.930 14.892 11.861 3.786  0.953  0.976  C2  A1B4Z 14 
A1B4Z C11 C10 C  0 1 N N N N N N 25.375 14.262 11.812 2.223  -0.075 -0.683 C11 A1B4Z 15 
A1B4Z C1  C11 C  0 1 N N S N N N 24.057 14.131 12.582 3.394  -0.348 0.274  C1  A1B4Z 16 
A1B4Z C   C12 C  0 1 N N N N N N 24.211 14.589 14.022 4.570  -0.872 -0.509 C   A1B4Z 17 
A1B4Z O   O2  O  0 1 N N N N N N 24.658 15.707 14.292 5.619  -0.264 -0.507 O   A1B4Z 18 
A1B4Z N   N4  N  0 1 N N N N N N 23.860 13.709 14.951 4.456  -2.016 -1.213 N   A1B4Z 19 
A1B4Z H8  H1  H  0 1 N N N N N N 24.035 13.977 8.700  1.685  2.578  0.192  H8  A1B4Z 20 
A1B4Z H7  H2  H  0 1 N N N N N N 24.433 15.506 9.555  0.548  2.034  1.450  H7  A1B4Z 21 
A1B4Z H10 H3  H  0 1 N N N N N N 24.513 11.840 8.618  -0.958 0.702  1.892  H10 A1B4Z 22 
A1B4Z H9  H4  H  0 1 N N N N N N 25.676 13.006 7.900  -1.352 1.713  0.482  H9  A1B4Z 23 
A1B4Z H11 H5  H  0 1 N N N N N N 28.977 10.574 6.213  -4.163 -2.556 1.972  H11 A1B4Z 24 
A1B4Z H12 H6  H  0 1 N N N N N N 26.860 7.727  8.304  -5.218 -0.280 -1.340 H12 A1B4Z 25 
A1B4Z H6  H7  H  0 1 N N N N N N 22.429 13.362 10.415 2.890  2.383  2.317  H6  A1B4Z 26 
A1B4Z H5  H8  H  0 1 N N N N N N 22.074 15.040 9.879  2.310  0.714  2.528  H5  A1B4Z 27 
A1B4Z H4  H9  H  0 1 N N N N N N 21.981 14.723 12.392 4.062  1.699  0.231  H4  A1B4Z 28 
A1B4Z H3  H10 H  0 1 N N N N N N 23.162 15.967 11.859 4.634  0.768  1.636  H3  A1B4Z 29 
A1B4Z H14 H11 H  0 1 N N N N N N 26.157 13.676 12.317 1.875  -1.013 -1.114 H14 A1B4Z 30 
A1B4Z H13 H12 H  0 1 N N N N N N 25.676 15.319 11.773 2.546  0.596  -1.479 H13 A1B4Z 31 
A1B4Z H   H13 H  0 1 N N N N N N 23.783 13.066 12.595 3.093  -1.087 1.018  H   A1B4Z 32 
A1B4Z H2  H14 H  0 1 N N N N N N 23.953 13.940 15.919 3.616  -2.502 -1.215 H2  A1B4Z 33 
A1B4Z H1  H15 H  0 1 N N N N N N 23.502 12.815 14.683 5.213  -2.352 -1.717 H1  A1B4Z 34 
# 
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 
A1B4Z N   C   SING N N 1  
A1B4Z O   C   DOUB N N 2  
A1B4Z C   C1  SING N N 3  
A1B4Z C1  C2  SING N N 4  
A1B4Z C2  C3  SING N N 5  
A1B4Z C3  C4  SING N N 6  
A1B4Z C4  N1  SING N N 7  
A1B4Z N1  C5  SING N N 8  
A1B4Z O1  C5  DOUB N N 9  
A1B4Z C5  C6  SING N N 10 
A1B4Z C6  C7  SING N N 11 
A1B4Z C7  N2  DOUB Y N 12 
A1B4Z N2  C8  SING Y N 13 
A1B4Z C8  N3  DOUB Y N 14 
A1B4Z N3  C9  SING Y N 15 
A1B4Z C9  C10 DOUB Y N 16 
A1B4Z C7  C10 SING Y N 17 
A1B4Z C10 CL  SING N N 18 
A1B4Z C11 N1  SING N N 19 
A1B4Z C1  C11 SING N N 20 
A1B4Z C4  H8  SING N N 21 
A1B4Z C4  H7  SING N N 22 
A1B4Z C6  H10 SING N N 23 
A1B4Z C6  H9  SING N N 24 
A1B4Z C8  H11 SING N N 25 
A1B4Z C9  H12 SING N N 26 
A1B4Z C3  H6  SING N N 27 
A1B4Z C3  H5  SING N N 28 
A1B4Z C2  H4  SING N N 29 
A1B4Z C2  H3  SING N N 30 
A1B4Z C11 H14 SING N N 31 
A1B4Z C11 H13 SING N N 32 
A1B4Z C1  H   SING N N 33 
A1B4Z N   H2  SING N N 34 
A1B4Z N   H1  SING N N 35 
# 
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 
A1B4Z SMILES           ACDLabs              14.52   "O=C(Cc1ncncc1Cl)N1CCCC(C1)C(N)=O"                                                                                 
A1B4Z InChI            InChI                1.06    "InChI=1S/C12H15ClN4O2/c13-9-5-15-7-16-10(9)4-11(18)17-3-1-2-8(6-17)12(14)19/h5,7-8H,1-4,6H2,(H2,14,19)/t8-/m0/s1" 
A1B4Z InChIKey         InChI                1.06    FLCFQJGWJJRWLD-QMMMGPOBSA-N                                                                                        
A1B4Z SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ncncc2Cl"                                                                             
A1B4Z SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2ncncc2Cl"                                                                              
A1B4Z SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(c(ncn1)CC(=O)N2CCC[C@@H](C2)C(=O)N)Cl"                                                                        
A1B4Z SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(c(ncn1)CC(=O)N2CCCC(C2)C(=O)N)Cl"                                                                             
# 
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 
A1B4Z "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide"           
A1B4Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(5-chloranylpyrimidin-4-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 
A1B4Z "Create component" 2025-03-24 RCSB 
A1B4Z "Initial release"  2025-04-02 RCSB 
# 
