data_A1BQH
# 
_chem_comp.id                                    A1BQH 
_chem_comp.name                                  "(3S)-1-[(3-bromo-2-chloropyridin-4-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 Br Cl N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        360.634 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQH 
_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        7HUP 
_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 
A1BQH N1  N1  N  0 1 N N N N N N 10.100 14.305 22.526 2.010  0.003  0.536  N1  A1BQH 1  
A1BQH C4  C1  C  0 1 N N N N N N 11.162 14.984 23.284 2.399  -0.005 1.953  C4  A1BQH 2  
A1BQH C5  C2  C  0 1 N N N N N N 9.337  13.284 22.977 0.776  -0.388 0.161  C5  A1BQH 3  
A1BQH C6  C3  C  0 1 N N N N N N 9.595  12.811 24.396 -0.220 -0.840 1.198  C6  A1BQH 4  
A1BQH C7  C4  C  0 1 Y N N N N N 9.364  11.326 24.573 -1.511 -1.221 0.522  C7  A1BQH 5  
A1BQH C8  C5  C  0 1 Y N N N N N 8.474  10.879 25.545 -1.818 -2.550 0.275  C8  A1BQH 6  
A1BQH C10 C6  C  0 1 Y N N N N N 9.743  9.002  24.070 -3.600 -0.639 -0.483 C10 A1BQH 7  
A1BQH BR  BR1 BR 0 0 N N N N N N 11.456 10.825 22.682 -2.067 1.579  0.452  BR  A1BQH 8  
A1BQH C11 C7  C  0 1 Y N N N N N 10.028 10.344 23.831 -2.424 -0.250 0.136  C11 A1BQH 9  
A1BQH CL  CL1 CL 0 0 N N N N N N 10.583 7.768  23.182 -4.751 0.565  -0.971 CL  A1BQH 10 
A1BQH N2  N2  N  0 1 Y N N N N N 8.883  8.583  24.979 -3.855 -1.914 -0.706 N2  A1BQH 11 
A1BQH C9  C8  C  0 1 Y N N N N N 8.270  9.525  25.710 -3.012 -2.863 -0.347 C9  A1BQH 12 
A1BQH O1  O1  O  0 1 N N N N N N 8.492  12.750 22.276 0.467  -0.377 -1.012 O1  A1BQH 13 
A1BQH C3  C9  C  0 1 N N N N N N 12.497 14.915 22.540 3.692  -0.812 2.105  C3  A1BQH 14 
A1BQH C2  C10 C  0 1 N N N N N N 12.350 15.383 21.089 4.757  -0.243 1.164  C2  A1BQH 15 
A1BQH C12 C11 C  0 1 N N N N N N 9.940  14.808 21.158 2.990  0.451  -0.462 C12 A1BQH 16 
A1BQH C1  C12 C  0 1 N N S N N N 11.235 14.614 20.364 4.278  -0.366 -0.284 C1  A1BQH 17 
A1BQH C   C13 C  0 1 N N N N N N 11.047 15.097 18.935 5.341  0.165  -1.212 C   A1BQH 18 
A1BQH O   O2  O  0 1 N N N N N N 10.613 16.228 18.697 6.379  0.599  -0.759 O   A1BQH 19 
A1BQH N   N3  N  0 1 N N N N N N 11.339 14.224 17.983 5.137  0.158  -2.544 N   A1BQH 20 
A1BQH H8  H1  H  0 1 N N N N N N 11.271 14.498 24.265 2.564  1.018  2.293  H8  A1BQH 21 
A1BQH H7  H2  H  0 1 N N N N N N 10.884 16.039 23.427 1.608  -0.464 2.547  H7  A1BQH 22 
A1BQH H10 H3  H  0 1 N N N N N N 10.639 13.037 24.657 0.179  -1.702 1.733  H10 A1BQH 23 
A1BQH H9  H4  H  0 1 N N N N N N 8.921  13.354 25.075 -0.404 -0.029 1.902  H9  A1BQH 24 
A1BQH H11 H5  H  0 1 N N N N N N 7.946  11.588 26.166 -1.132 -3.332 0.566  H11 A1BQH 25 
A1BQH H12 H6  H  0 1 N N N N N N 7.576  9.205  26.473 -3.257 -3.897 -0.542 H12 A1BQH 26 
A1BQH H6  H7  H  0 1 N N N N N N 12.858 13.876 22.547 4.044  -0.746 3.135  H6  A1BQH 27 
A1BQH H5  H8  H  0 1 N N N N N N 13.226 15.560 23.052 3.502  -1.855 1.852  H5  A1BQH 28 
A1BQH H4  H9  H  0 1 N N N N N N 13.301 15.218 20.561 4.928  0.807  1.403  H4  A1BQH 29 
A1BQH H3  H10 H  0 1 N N N N N N 12.108 16.456 21.081 5.686  -0.800 1.288  H3  A1BQH 30 
A1BQH H14 H11 H  0 1 N N N N N N 9.125  14.259 20.663 2.590  0.292  -1.464 H14 A1BQH 31 
A1BQH H13 H12 H  0 1 N N N N N N 9.693  15.879 21.192 3.200  1.511  -0.318 H13 A1BQH 32 
A1BQH H   H13 H  0 1 N N N N N N 11.490 13.544 20.352 4.083  -1.413 -0.515 H   A1BQH 33 
A1BQH H1  H14 H  0 1 N N N N N N 11.210 14.470 17.022 4.307  -0.189 -2.906 H1  A1BQH 34 
A1BQH H2  H15 H  0 1 N N N N N N 11.688 13.319 18.225 5.821  0.499  -3.141 H2  A1BQH 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 
A1BQH N   C   SING N N 1  
A1BQH O   C   DOUB N N 2  
A1BQH C   C1  SING N N 3  
A1BQH C1  C2  SING N N 4  
A1BQH C2  C3  SING N N 5  
A1BQH C3  C4  SING N N 6  
A1BQH C4  N1  SING N N 7  
A1BQH N1  C5  SING N N 8  
A1BQH O1  C5  DOUB N N 9  
A1BQH C5  C6  SING N N 10 
A1BQH C6  C7  SING N N 11 
A1BQH C7  C8  DOUB Y N 12 
A1BQH C8  C9  SING Y N 13 
A1BQH C9  N2  DOUB Y N 14 
A1BQH N2  C10 SING Y N 15 
A1BQH CL  C10 SING N N 16 
A1BQH C10 C11 DOUB Y N 17 
A1BQH C7  C11 SING Y N 18 
A1BQH C11 BR  SING N N 19 
A1BQH C12 N1  SING N N 20 
A1BQH C1  C12 SING N N 21 
A1BQH C4  H8  SING N N 22 
A1BQH C4  H7  SING N N 23 
A1BQH C6  H10 SING N N 24 
A1BQH C6  H9  SING N N 25 
A1BQH C8  H11 SING N N 26 
A1BQH C9  H12 SING N N 27 
A1BQH C3  H6  SING N N 28 
A1BQH C3  H5  SING N N 29 
A1BQH C2  H4  SING N N 30 
A1BQH C2  H3  SING N N 31 
A1BQH C12 H14 SING N N 32 
A1BQH C12 H13 SING N N 33 
A1BQH C1  H   SING N N 34 
A1BQH N   H1  SING N N 35 
A1BQH N   H2  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 
A1BQH SMILES           ACDLabs              14.52   "O=C(Cc1ccnc(Cl)c1Br)N1CCCC(C1)C(N)=O"                                                                                     
A1BQH InChI            InChI                1.06    "InChI=1S/C13H15BrClN3O2/c14-11-8(3-4-17-12(11)15)6-10(19)18-5-1-2-9(7-18)13(16)20/h3-4,9H,1-2,5-7H2,(H2,16,20)/t9-/m0/s1" 
A1BQH InChIKey         InChI                1.06    AIIHQTSFOFCJLB-VIFPVBQESA-N                                                                                                
A1BQH SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccnc(Cl)c2Br"                                                                                 
A1BQH SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccnc(Cl)c2Br"                                                                                  
A1BQH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cnc(c(c1CC(=O)N2CCC[C@@H](C2)C(=O)N)Br)Cl"                                                                              
A1BQH SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cnc(c(c1CC(=O)N2CCCC(C2)C(=O)N)Br)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 
A1BQH "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(3-bromo-2-chloropyridin-4-yl)acetyl]piperidine-3-carboxamide"               
A1BQH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(3-bromanyl-2-chloranyl-pyridin-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 
A1BQH "Create component" 2025-01-13 RCSB 
A1BQH "Initial release"  2025-02-26 RCSB 
# 
