data_A1B5K
# 
_chem_comp.id                                    A1B5K 
_chem_comp.name                                  "(3S)-1-[(4-chloropyrimidin-5-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                     A1B5K 
_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        7I6Z 
_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 
A1B5K N1  N1  N  0 1 N N N N N N 25.170 13.706 10.461 1.118  0.559  -0.164 N1  A1B5K 1  
A1B5K N3  N2  N  0 1 Y N N N N N 26.925 8.607  8.205  -4.418 -0.703 -0.320 N3  A1B5K 2  
A1B5K C4  C1  C  0 1 N N N N N N 24.149 14.427 9.680  1.433  1.985  -0.006 C4  A1B5K 3  
A1B5K C5  C2  C  0 1 N N N N N N 25.889 12.654 10.009 -0.134 0.106  0.040  C5  A1B5K 4  
A1B5K C6  C3  C  0 1 N N N N N N 25.542 12.148 8.621  -1.228 1.065  0.434  C6  A1B5K 5  
A1B5K C7  C4  C  0 1 Y N N N N N 26.397 10.981 8.198  -2.522 0.310  0.599  C7  A1B5K 6  
A1B5K C8  C5  C  0 1 Y N N N N N 27.423 11.118 7.285  -2.978 -0.049 1.856  C8  A1B5K 7  
A1B5K C10 C6  C  0 1 Y N N N N N 26.217 9.637  8.612  -3.286 -0.041 -0.505 C10 A1B5K 8  
A1B5K CL  CL1 CL 0 0 N N N N N N 24.917 9.301  9.717  -2.765 0.382  -2.106 CL  A1B5K 9  
A1B5K C9  C7  C  0 1 Y N N N N N 27.876 8.908  7.318  -4.820 -1.028 0.892  C9  A1B5K 10 
A1B5K N2  N3  N  0 1 Y N N N N N 28.174 10.110 6.828  -4.120 -0.710 1.963  N2  A1B5K 11 
A1B5K O1  O1  O  0 1 N N N N N N 26.801 12.164 10.661 -0.381 -1.074 -0.094 O1  A1B5K 12 
A1B5K C3  C8  C  0 1 N N N N N N 22.800 14.374 10.378 2.608  2.126  0.967  C3  A1B5K 13 
A1B5K C2  C9  C  0 1 N N N N N N 22.922 14.864 11.831 3.780  1.275  0.472  C2  A1B5K 14 
A1B5K C11 C10 C  0 1 N N N N N N 25.339 14.191 11.832 2.194  -0.363 -0.554 C11 A1B5K 15 
A1B5K C1  C11 C  0 1 N N S N N N 24.011 14.084 12.587 3.361  -0.197 0.430  C1  A1B5K 16 
A1B5K C   C12 C  0 1 N N N N N N 24.172 14.568 14.018 4.526  -1.038 -0.026 C   A1B5K 17 
A1B5K O   O2  O  0 1 N N N N N N 24.634 15.688 14.268 5.586  -0.512 -0.292 O   A1B5K 18 
A1B5K N   N4  N  0 1 N N N N N N 23.827 13.701 14.959 4.388  -2.374 -0.139 N   A1B5K 19 
A1B5K H8  H1  H  0 1 N N N N N N 24.060 13.963 8.687  1.707  2.408  -0.973 H8  A1B5K 20 
A1B5K H7  H2  H  0 1 N N N N N N 24.456 15.477 9.567  0.564  2.510  0.389  H7  A1B5K 21 
A1B5K H10 H3  H  0 1 N N N N N N 24.488 11.833 8.614  -0.966 1.548  1.375  H10 A1B5K 22 
A1B5K H9  H4  H  0 1 N N N N N N 25.684 12.968 7.902  -1.345 1.821  -0.342 H9  A1B5K 23 
A1B5K H11 H5  H  0 1 N N N N N N 27.634 12.110 6.913  -2.410 0.208  2.738  H11 A1B5K 24 
A1B5K H12 H6  H  0 1 N N N N N N 28.472 8.083  6.957  -5.747 -1.568 1.012  H12 A1B5K 25 
A1B5K H6  H7  H  0 1 N N N N N N 22.432 13.337 10.376 2.914  3.171  1.019  H6  A1B5K 26 
A1B5K H5  H8  H  0 1 N N N N N N 22.088 15.016 9.839  2.303  1.787  1.957  H5  A1B5K 27 
A1B5K H4  H9  H  0 1 N N N N N N 21.958 14.721 12.341 4.068  1.599  -0.528 H4  A1B5K 28 
A1B5K H3  H10 H  0 1 N N N N N N 23.181 15.933 11.829 4.626  1.393  1.150  H3  A1B5K 29 
A1B5K H14 H11 H  0 1 N N N N N N 26.100 13.583 12.343 1.827  -1.389 -0.518 H14 A1B5K 30 
A1B5K H13 H12 H  0 1 N N N N N N 25.663 15.242 11.810 2.526  -0.129 -1.566 H13 A1B5K 31 
A1B5K H   H13 H  0 1 N N N N N N 23.716 13.025 12.612 3.050  -0.515 1.425  H   A1B5K 32 
A1B5K H2  H14 H  0 1 N N N N N N 23.936 13.941 15.924 3.540  -2.794 0.073  H2  A1B5K 33 
A1B5K H1  H15 H  0 1 N N N N N N 23.458 12.807 14.704 5.138  -2.915 -0.433 H1  A1B5K 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 
A1B5K N   C   SING N N 1  
A1B5K O   C   DOUB N N 2  
A1B5K C   C1  SING N N 3  
A1B5K C1  C2  SING N N 4  
A1B5K C2  C3  SING N N 5  
A1B5K C3  C4  SING N N 6  
A1B5K C4  N1  SING N N 7  
A1B5K N1  C5  SING N N 8  
A1B5K O1  C5  DOUB N N 9  
A1B5K C5  C6  SING N N 10 
A1B5K C6  C7  SING N N 11 
A1B5K C7  C8  DOUB Y N 12 
A1B5K C8  N2  SING Y N 13 
A1B5K N2  C9  DOUB Y N 14 
A1B5K C9  N3  SING Y N 15 
A1B5K N3  C10 DOUB Y N 16 
A1B5K C7  C10 SING Y N 17 
A1B5K C10 CL  SING N N 18 
A1B5K C11 N1  SING N N 19 
A1B5K C1  C11 SING N N 20 
A1B5K C4  H8  SING N N 21 
A1B5K C4  H7  SING N N 22 
A1B5K C6  H10 SING N N 23 
A1B5K C6  H9  SING N N 24 
A1B5K C8  H11 SING N N 25 
A1B5K C9  H12 SING N N 26 
A1B5K C3  H6  SING N N 27 
A1B5K C3  H5  SING N N 28 
A1B5K C2  H4  SING N N 29 
A1B5K C2  H3  SING N N 30 
A1B5K C11 H14 SING N N 31 
A1B5K C11 H13 SING N N 32 
A1B5K C1  H   SING N N 33 
A1B5K N   H2  SING N N 34 
A1B5K 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 
A1B5K SMILES           ACDLabs              14.52   "O=C(Cc1cncnc1Cl)N1CCCC(C1)C(N)=O"                                                                                  
A1B5K InChI            InChI                1.06    "InChI=1S/C12H15ClN4O2/c13-11-9(5-15-7-16-11)4-10(18)17-3-1-2-8(6-17)12(14)19/h5,7-8H,1-4,6H2,(H2,14,19)/t8-/m0/s1" 
A1B5K InChIKey         InChI                1.06    XPAHSYNCKBEQTK-QMMMGPOBSA-N                                                                                         
A1B5K SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cncnc2Cl"                                                                              
A1B5K SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cncnc2Cl"                                                                               
A1B5K SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(c(ncn1)Cl)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                         
A1B5K SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(c(ncn1)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 
A1B5K "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(4-chloropyrimidin-5-yl)acetyl]piperidine-3-carboxamide"           
A1B5K "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(4-chloranylpyrimidin-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 
A1B5K "Create component" 2025-03-24 RCSB 
A1B5K "Initial release"  2025-04-02 RCSB 
# 
