data_A1B5R
# 
_chem_comp.id                                    A1B5R 
_chem_comp.name                                  "(3S)-1-[(2-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                     A1B5R 
_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        7I7E 
_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 
A1B5R N1  N1  N  0 1 N N N N N N 25.283 14.026 10.484 1.439  0.480  -0.570 N1  A1B5R 1  
A1B5R N3  N2  N  0 1 Y N N N N N 25.288 10.144 9.214  -2.762 -0.047 -0.435 N3  A1B5R 2  
A1B5R C4  C1  C  0 1 N N N N N N 24.211 14.710 9.744  1.916  1.753  -1.127 C4  A1B5R 3  
A1B5R C5  C2  C  0 1 N N N N N N 25.970 12.957 10.034 0.146  0.326  -0.219 C5  A1B5R 4  
A1B5R C6  C3  C  0 1 N N N N N N 25.621 12.461 8.643  -0.824 1.465  -0.397 C6  A1B5R 5  
A1B5R C7  C4  C  0 1 Y N N N N N 25.990 11.010 8.466  -2.192 1.036  0.068  C7  A1B5R 6  
A1B5R C8  C5  C  0 1 Y N N N N N 27.016 10.606 7.631  -2.870 1.772  1.026  C8  A1B5R 7  
A1B5R C10 C6  C  0 1 Y N N N N N 25.681 8.892  9.110  -3.959 -0.429 -0.034 C10 A1B5R 8  
A1B5R CL  CL1 CL 0 0 N N N N N N 24.748 7.764  10.035 -4.666 -1.857 -0.721 CL  A1B5R 9  
A1B5R N2  N3  N  0 1 Y N N N N N 26.655 8.363  8.394  -4.634 0.247  0.877  N2  A1B5R 10 
A1B5R C9  C7  C  0 1 Y N N N N N 27.313 9.261  7.643  -4.126 1.340  1.423  C9  A1B5R 11 
A1B5R O1  O1  O  0 1 N N N N N N 26.808 12.387 10.718 -0.235 -0.730 0.239  O1  A1B5R 12 
A1B5R C3  C8  C  0 1 N N N N N N 22.878 14.539 10.460 3.117  2.231  -0.305 C3  A1B5R 13 
A1B5R C2  C9  C  0 1 N N N N N N 22.993 14.954 11.936 4.175  1.127  -0.265 C2  A1B5R 14 
A1B5R C11 C10 C  0 1 N N N N N N 25.448 14.452 11.876 2.395  -0.623 -0.409 C11 A1B5R 15 
A1B5R C1  C11 C  0 1 N N S N N N 24.142 14.199 12.640 3.592  -0.117 0.410  C1  A1B5R 16 
A1B5R C   C12 C  0 1 N N N N N N 24.286 14.619 14.094 4.645  -1.193 0.478  C   A1B5R 17 
A1B5R O   O2  O  0 1 N N N N N N 24.753 15.721 14.397 5.753  -0.986 0.031  O   A1B5R 18 
A1B5R N   N4  N  0 1 N N N N N N 23.902 13.727 15.001 4.355  -2.385 1.036  N   A1B5R 19 
A1B5R H8  H1  H  0 1 N N N N N N 24.137 14.281 8.734  2.218  1.608  -2.164 H8  A1B5R 20 
A1B5R H7  H2  H  0 1 N N N N N N 24.448 15.782 9.671  1.119  2.495  -1.079 H7  A1B5R 21 
A1B5R H10 H3  H  0 1 N N N N N N 24.539 12.577 8.483  -0.492 2.320  0.192  H10 A1B5R 22 
A1B5R H9  H4  H  0 1 N N N N N N 26.168 13.062 7.901  -0.868 1.744  -1.449 H9  A1B5R 23 
A1B5R H11 H5  H  0 1 N N N N N N 27.553 11.304 7.006  -2.430 2.661  1.455  H11 A1B5R 24 
A1B5R H12 H6  H  0 1 N N N N N N 28.118 8.910  7.015  -4.684 1.889  2.168  H12 A1B5R 25 
A1B5R H6  H7  H  0 1 N N N N N N 22.572 13.484 10.405 3.540  3.124  -0.765 H6  A1B5R 26 
A1B5R H5  H8  H  0 1 N N N N N N 22.121 15.167 9.967  2.794  2.463  0.710  H5  A1B5R 27 
A1B5R H4  H9  H  0 1 N N N N N N 22.047 14.725 12.448 4.480  0.879  -1.282 H4  A1B5R 28 
A1B5R H3  H10 H  0 1 N N N N N N 23.188 16.035 11.991 5.041  1.473  0.299  H3  A1B5R 29 
A1B5R H14 H11 H  0 1 N N N N N N 26.263 13.879 12.342 1.915  -1.450 0.116  H14 A1B5R 30 
A1B5R H13 H12 H  0 1 N N N N N N 25.690 15.525 11.906 2.733  -0.960 -1.389 H13 A1B5R 31 
A1B5R H   H13 H  0 1 N N N N N N 23.921 13.122 12.605 3.264  0.137  1.419  H   A1B5R 32 
A1B5R H2  H14 H  0 1 N N N N N N 23.986 13.937 15.975 3.468  -2.550 1.394  H2  A1B5R 33 
A1B5R H1  H15 H  0 1 N N N N N N 23.529 12.846 14.709 5.032  -3.078 1.080  H1  A1B5R 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 
A1B5R N   C   SING N N 1  
A1B5R O   C   DOUB N N 2  
A1B5R C   C1  SING N N 3  
A1B5R C1  C2  SING N N 4  
A1B5R C2  C3  SING N N 5  
A1B5R C3  C4  SING N N 6  
A1B5R C4  N1  SING N N 7  
A1B5R N1  C5  SING N N 8  
A1B5R O1  C5  DOUB N N 9  
A1B5R C5  C6  SING N N 10 
A1B5R C6  C7  SING N N 11 
A1B5R C7  C8  DOUB Y N 12 
A1B5R C8  C9  SING Y N 13 
A1B5R C9  N2  DOUB Y N 14 
A1B5R N2  C10 SING Y N 15 
A1B5R C10 CL  SING N N 16 
A1B5R N3  C10 DOUB Y N 17 
A1B5R C7  N3  SING Y N 18 
A1B5R C11 N1  SING N N 19 
A1B5R C1  C11 SING N N 20 
A1B5R C4  H8  SING N N 21 
A1B5R C4  H7  SING N N 22 
A1B5R C6  H10 SING N N 23 
A1B5R C6  H9  SING N N 24 
A1B5R C8  H11 SING N N 25 
A1B5R C9  H12 SING N N 26 
A1B5R C3  H6  SING N N 27 
A1B5R C3  H5  SING N N 28 
A1B5R C2  H4  SING N N 29 
A1B5R C2  H3  SING N N 30 
A1B5R C11 H14 SING N N 31 
A1B5R C11 H13 SING N N 32 
A1B5R C1  H   SING N N 33 
A1B5R N   H2  SING N N 34 
A1B5R 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 
A1B5R SMILES           ACDLabs              14.52   "O=C(Cc1ccnc(Cl)n1)N1CCCC(C1)C(N)=O"                                                                                  
A1B5R InChI            InChI                1.06    "InChI=1S/C12H15ClN4O2/c13-12-15-4-3-9(16-12)6-10(18)17-5-1-2-8(7-17)11(14)19/h3-4,8H,1-2,5-7H2,(H2,14,19)/t8-/m0/s1" 
A1B5R InChIKey         InChI                1.06    UJTNPOXHMLXHKO-QMMMGPOBSA-N                                                                                           
A1B5R SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccnc(Cl)n2"                                                                              
A1B5R SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccnc(Cl)n2"                                                                               
A1B5R SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cnc(nc1CC(=O)N2CCC[C@@H](C2)C(=O)N)Cl"                                                                             
A1B5R SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cnc(nc1CC(=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 
A1B5R "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide"           
A1B5R "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-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 
A1B5R "Create component" 2025-03-24 RCSB 
A1B5R "Initial release"  2025-04-02 RCSB 
# 
