data_A1BR8
# 
_chem_comp.id                                    A1BR8 
_chem_comp.name                                  "(3S)-1-[(5-bromo-3-chloro-2-oxopyridin-1(2H)-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 Br Cl N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        376.634 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BR8 
_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        7HZE 
_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 
A1BR8 N1  N1  N  0 1 N N N N N N 10.204 13.903 22.261 2.630  0.621  0.491  N1  A1BR8 1  
A1BR8 C4  C1  C  0 1 N N N N N N 11.256 14.667 22.947 3.075  0.831  1.875  C4  A1BR8 2  
A1BR8 C5  C2  C  0 1 N N N N N N 9.498  12.894 22.807 1.317  0.564  0.193  C5  A1BR8 3  
A1BR8 C6  C3  C  0 1 N N N N N N 9.776  12.574 24.275 0.289  0.717  1.284  C6  A1BR8 4  
A1BR8 C7  C4  C  0 1 N N N N N N 9.983  10.185 23.828 -1.659 -0.594 0.617  C7  A1BR8 5  
A1BR8 C8  C5  C  0 1 N N N N N N 9.531  8.926  23.939 -2.900 -0.710 0.089  C8  A1BR8 6  
A1BR8 C10 C6  C  0 1 N N N N N N 7.782  9.611  25.341 -2.961 1.647  -0.290 C10 A1BR8 7  
A1BR8 O2  O1  O  0 1 N N N N N N 7.610  11.942 25.733 -1.122 2.816  0.371  O2  A1BR8 8  
A1BR8 C11 C7  C  0 1 N N N N N N 8.195  10.994 25.225 -1.675 1.732  0.274  C11 A1BR8 9  
A1BR8 CL  CL1 CL 0 0 N N N N N N 6.475  9.262  26.413 -3.769 3.076  -0.853 CL  A1BR8 10 
A1BR8 C9  C8  C  0 1 N N N N N N 8.407  8.599  24.707 -3.572 0.430  -0.377 C9  A1BR8 11 
A1BR8 BR  BR1 BR 0 0 N N N N N N 10.425 7.570  22.995 -3.727 -2.407 -0.022 BR  A1BR8 12 
A1BR8 N2  N2  N  0 1 N N N N N N 9.328  11.200 24.445 -1.054 0.619  0.708  N2  A1BR8 13 
A1BR8 O1  O2  O  0 1 N N N N N N 8.672  12.254 22.168 0.962  0.390  -0.954 O1  A1BR8 14 
A1BR8 C3  C9  C  0 1 N N N N N N 12.574 14.546 22.201 4.056  -0.284 2.252  C3  A1BR8 15 
A1BR8 C2  C10 C  0 1 N N N N N N 12.399 14.885 20.718 5.191  -0.328 1.227  C2  A1BR8 16 
A1BR8 C12 C11 C  0 1 N N N N N N 9.999  14.296 20.866 3.643  0.479  -0.564 C12 A1BR8 17 
A1BR8 C1  C12 C  0 1 N N S N N N 11.282 14.054 20.069 4.617  -0.637 -0.158 C1  A1BR8 18 
A1BR8 C   C13 C  0 1 N N N N N N 11.045 14.485 18.633 5.740  -0.712 -1.162 C   A1BR8 19 
A1BR8 O   O3  O  0 1 N N N N N N 10.540 15.578 18.373 6.885  -0.536 -0.805 O   A1BR8 20 
A1BR8 N   N3  N  0 1 N N N N N N 11.406 13.617 17.703 5.470  -0.975 -2.456 N   A1BR8 21 
A1BR8 H7  H1  H  0 1 N N N N N N 11.380 14.276 23.968 3.572  1.797  1.956  H7  A1BR8 22 
A1BR8 H8  H2  H  0 1 N N N N N N 10.962 15.726 22.994 2.214  0.805  2.543  H8  A1BR8 23 
A1BR8 H10 H3  H  0 1 N N N N N N 10.850 12.662 24.494 0.425  -0.071 2.025  H10 A1BR8 24 
A1BR8 H9  H4  H  0 1 N N N N N N 9.211  13.250 24.933 0.409  1.689  1.763  H9  A1BR8 25 
A1BR8 H11 H5  H  0 1 N N N N N N 10.870 10.390 23.246 -1.146 -1.475 0.975  H11 A1BR8 26 
A1BR8 H12 H6  H  0 1 N N N N N N 8.056  7.581  24.788 -4.562 0.345  -0.800 H12 A1BR8 27 
A1BR8 H6  H7  H  0 1 N N N N N N 12.946 13.515 22.293 4.467  -0.087 3.242  H6  A1BR8 28 
A1BR8 H5  H8  H  0 1 N N N N N N 13.303 15.240 22.645 3.533  -1.241 2.259  H5  A1BR8 29 
A1BR8 H4  H9  H  0 1 N N N N N N 13.344 14.682 20.193 5.697  0.637  1.203  H4  A1BR8 30 
A1BR8 H3  H10 H  0 1 N N N N N N 12.149 15.952 20.624 5.903  -1.105 1.506  H3  A1BR8 31 
A1BR8 H14 H11 H  0 1 N N N N N N 9.182  13.699 20.434 3.158  0.219  -1.505 H14 A1BR8 32 
A1BR8 H13 H12 H  0 1 N N N N N N 9.737  15.363 20.821 4.184  1.419  -0.679 H13 A1BR8 33 
A1BR8 H   H13 H  0 1 N N N N N N 11.546 12.987 20.102 4.090  -1.591 -0.129 H   A1BR8 34 
A1BR8 H1  H14 H  0 1 N N N N N N 11.273 13.836 16.736 4.554  -1.116 -2.741 H1  A1BR8 35 
A1BR8 H2  H15 H  0 1 N N N N N N 11.812 12.742 17.966 6.192  -1.024 -3.102 H2  A1BR8 36 
# 
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 
A1BR8 N   C   SING N N 1  
A1BR8 O   C   DOUB N N 2  
A1BR8 C   C1  SING N N 3  
A1BR8 C1  C2  SING N N 4  
A1BR8 C2  C3  SING N N 5  
A1BR8 C3  C4  SING N N 6  
A1BR8 C4  N1  SING N N 7  
A1BR8 N1  C5  SING N N 8  
A1BR8 O1  C5  DOUB N N 9  
A1BR8 C5  C6  SING N N 10 
A1BR8 C6  N2  SING N N 11 
A1BR8 N2  C7  SING N N 12 
A1BR8 C7  C8  DOUB N N 13 
A1BR8 BR  C8  SING N N 14 
A1BR8 C8  C9  SING N N 15 
A1BR8 C9  C10 DOUB N N 16 
A1BR8 CL  C10 SING N N 17 
A1BR8 C10 C11 SING N N 18 
A1BR8 N2  C11 SING N N 19 
A1BR8 C11 O2  DOUB N N 20 
A1BR8 C12 N1  SING N N 21 
A1BR8 C1  C12 SING N N 22 
A1BR8 C4  H7  SING N N 23 
A1BR8 C4  H8  SING N N 24 
A1BR8 C6  H10 SING N N 25 
A1BR8 C6  H9  SING N N 26 
A1BR8 C7  H11 SING N N 27 
A1BR8 C9  H12 SING N N 28 
A1BR8 C3  H6  SING N N 29 
A1BR8 C3  H5  SING N N 30 
A1BR8 C2  H4  SING N N 31 
A1BR8 C2  H3  SING N N 32 
A1BR8 C12 H14 SING N N 33 
A1BR8 C12 H13 SING N N 34 
A1BR8 C1  H   SING N N 35 
A1BR8 N   H1  SING N N 36 
A1BR8 N   H2  SING N N 37 
# 
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 
A1BR8 SMILES           ACDLabs              14.52   "O=C(CN1C=C(Br)C=C(Cl)C1=O)N1CCCC(C1)C(N)=O"                                                                                 
A1BR8 InChI            InChI                1.06    "InChI=1S/C13H15BrClN3O3/c14-9-4-10(15)13(21)18(6-9)7-11(19)17-3-1-2-8(5-17)12(16)20/h4,6,8H,1-3,5,7H2,(H2,16,20)/t8-/m0/s1" 
A1BR8 InChIKey         InChI                1.06    QTECLDJRGCHWQA-QMMMGPOBSA-N                                                                                                  
A1BR8 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)CN2C=C(Br)C=C(Cl)C2=O"                                                                             
A1BR8 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)CN2C=C(Br)C=C(Cl)C2=O"                                                                              
A1BR8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1C[C@@H](CN(C1)C(=O)CN2C=C(C=C(C2=O)Cl)Br)C(=O)N"                                                                          
A1BR8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1CC(CN(C1)C(=O)CN2C=C(C=C(C2=O)Cl)Br)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 
A1BR8 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(5-bromo-3-chloro-2-oxopyridin-1(2H)-yl)acetyl]piperidine-3-carboxamide"                     
A1BR8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(5-bromanyl-3-chloranyl-2-oxidanylidene-pyridin-1-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 
A1BR8 "Create component" 2025-01-14 RCSB 
A1BR8 "Initial release"  2025-02-26 RCSB 
# 
