data_A1BO0
# 
_chem_comp.id                                    A1BO0 
_chem_comp.name                                  "(3S)-1-{[(4R)-6-bromoimidazo[1,5-a]pyridin-3-yl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 Br N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        365.225 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BO0 
_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        7HZA 
_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 
A1BO0 N1  N1  N  0 1 N N N N N N 25.117 14.515 10.364 2.480  0.063  0.541  N1  A1BO0 1  
A1BO0 N3  N2  N  0 1 Y N N N N N 26.623 11.246 7.821  -1.867 -1.308 0.146  N3  A1BO0 2  
A1BO0 C4  C1  C  0 1 N N N N N N 23.945 15.187 9.781  2.791  0.222  1.968  C4  A1BO0 3  
A1BO0 C5  C2  C  0 1 N N N N N N 25.894 13.627 9.709  1.377  -0.606 0.149  C5  A1BO0 4  
A1BO0 C6  C3  C  0 1 N N N N N N 25.681 13.551 8.205  0.451  -1.200 1.178  C6  A1BO0 5  
A1BO0 C7  C4  C  0 1 Y N N N N N 26.645 12.596 7.591  -0.696 -1.889 0.484  C7  A1BO0 6  
A1BO0 C8  C5  C  0 1 Y N N N N N 28.316 11.758 6.533  -1.879 -3.432 -0.465 C8  A1BO0 7  
A1BO0 C10 C6  C  0 1 Y N N N N N 27.947 9.301  7.305  -3.928 -1.962 -0.932 C10 A1BO0 8  
A1BO0 C13 C7  C  0 1 Y N N N N N 25.755 10.477 8.576  -2.361 -0.038 0.299  C13 A1BO0 9  
A1BO0 BR  BR1 BR 0 0 N N N N N N 24.800 8.109  9.687  -4.253 2.033  0.080  BR  A1BO0 10 
A1BO0 C12 C8  C  0 1 Y N N N N N 26.008 9.159  8.698  -3.595 0.274  -0.143 C12 A1BO0 11 
A1BO0 C11 C9  C  0 1 Y N N N N N 27.126 8.555  8.077  -4.399 -0.697 -0.771 C11 A1BO0 12 
A1BO0 C9  C10 C  0 1 Y N N N N N 27.714 10.687 7.155  -2.638 -2.280 -0.461 C9  A1BO0 13 
A1BO0 N2  N3  N  0 1 Y N N N N N 27.652 12.936 6.804  -0.712 -3.145 0.114  N2  A1BO0 14 
A1BO0 O1  O1  O  0 1 N N N N N N 26.719 12.934 10.295 1.131  -0.730 -1.032 O1  A1BO0 15 
A1BO0 C3  C11 C  0 1 N N N N N N 22.691 14.805 10.551 4.218  -0.277 2.219  C3  A1BO0 16 
A1BO0 C2  C12 C  0 1 N N N N N N 22.869 15.101 12.042 5.182  0.451  1.281  C2  A1BO0 17 
A1BO0 C14 C13 C  0 1 N N N N N N 25.339 14.798 11.785 3.389  0.653  -0.451 C14 A1BO0 18 
A1BO0 C1  C14 C  0 1 N N S N N N 24.109 14.382 12.602 4.812  0.144  -0.172 C1  A1BO0 19 
A1BO0 C   C15 C  0 1 N N N N N N 24.348 14.751 14.056 5.782  0.836  -1.095 C   A1BO0 20 
A1BO0 O   O2  O  0 1 N N N N N N 24.800 15.857 14.366 6.680  1.509  -0.637 O   A1BO0 21 
A1BO0 N   N4  N  0 1 N N N N N N 24.097 13.798 14.946 5.650  0.707  -2.430 N   A1BO0 22 
A1BO0 H8  H1  H  0 1 N N N N N N 23.835 14.881 8.730  2.718  1.274  2.243  H8  A1BO0 23 
A1BO0 H7  H2  H  0 1 N N N N N N 24.087 16.277 9.833  2.088  -0.361 2.562  H7  A1BO0 24 
A1BO0 H10 H3  H  0 1 N N N N N N 24.655 13.211 8.001  0.996  -1.923 1.784  H10 A1BO0 25 
A1BO0 H9  H4  H  0 1 N N N N N N 25.831 14.549 7.767  0.064  -0.408 1.819  H9  A1BO0 26 
A1BO0 H11 H5  H  0 1 N N N N N N 29.196 11.685 5.912  -2.172 -4.389 -0.871 H11 A1BO0 27 
A1BO0 H12 H6  H  0 1 N N N N N N 28.783 8.837  6.802  -4.536 -2.714 -1.411 H12 A1BO0 28 
A1BO0 H14 H7  H  0 1 N N N N N N 24.896 10.922 9.056  -1.757 0.717  0.779  H14 A1BO0 29 
A1BO0 H13 H8  H  0 1 N N N N N N 27.323 7.503  8.219  -5.385 -0.437 -1.126 H13 A1BO0 30 
A1BO0 H6  H9  H  0 1 N N N N N N 22.496 13.731 10.416 4.496  -0.077 3.254  H6  A1BO0 31 
A1BO0 H5  H10 H  0 1 N N N N N N 21.839 15.384 10.166 4.266  -1.350 2.031  H5  A1BO0 32 
A1BO0 H4  H11 H  0 1 N N N N N N 21.977 14.757 12.586 5.114  1.526  1.453  H4  A1BO0 33 
A1BO0 H3  H12 H  0 1 N N N N N N 22.988 16.186 12.182 6.201  0.116  1.475  H3  A1BO0 34 
A1BO0 H16 H13 H  0 1 N N N N N N 26.217 14.235 12.136 3.082  0.353  -1.453 H16 A1BO0 35 
A1BO0 H15 H14 H  0 1 N N N N N N 25.517 15.875 11.918 3.362  1.740  -0.371 H15 A1BO0 36 
A1BO0 H   H15 H  0 1 N N N N N N 23.967 13.295 12.517 4.855  -0.932 -0.339 H   A1BO0 37 
A1BO0 H2  H16 H  0 1 N N N N N N 24.274 13.961 15.917 4.931  0.169  -2.797 H2  A1BO0 38 
A1BO0 H1  H17 H  0 1 N N N N N N 23.731 12.917 14.646 6.274  1.153  -3.024 H1  A1BO0 39 
# 
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 
A1BO0 N   C   SING N N 1  
A1BO0 O   C   DOUB N N 2  
A1BO0 C   C1  SING N N 3  
A1BO0 C1  C2  SING N N 4  
A1BO0 C2  C3  SING N N 5  
A1BO0 C3  C4  SING N N 6  
A1BO0 C4  N1  SING N N 7  
A1BO0 N1  C5  SING N N 8  
A1BO0 O1  C5  DOUB N N 9  
A1BO0 C5  C6  SING N N 10 
A1BO0 C6  C7  SING N N 11 
A1BO0 C7  N2  DOUB Y N 12 
A1BO0 N2  C8  SING Y N 13 
A1BO0 C8  C9  DOUB Y N 14 
A1BO0 C9  C10 SING Y N 15 
A1BO0 C10 C11 DOUB Y N 16 
A1BO0 C11 C12 SING Y N 17 
A1BO0 C12 BR  SING N N 18 
A1BO0 C13 C12 DOUB Y N 19 
A1BO0 N3  C13 SING Y N 20 
A1BO0 C7  N3  SING Y N 21 
A1BO0 C9  N3  SING Y N 22 
A1BO0 C14 N1  SING N N 23 
A1BO0 C1  C14 SING N N 24 
A1BO0 C4  H8  SING N N 25 
A1BO0 C4  H7  SING N N 26 
A1BO0 C6  H10 SING N N 27 
A1BO0 C6  H9  SING N N 28 
A1BO0 C8  H11 SING N N 29 
A1BO0 C10 H12 SING N N 30 
A1BO0 C13 H14 SING N N 31 
A1BO0 C11 H13 SING N N 32 
A1BO0 C3  H6  SING N N 33 
A1BO0 C3  H5  SING N N 34 
A1BO0 C2  H4  SING N N 35 
A1BO0 C2  H3  SING N N 36 
A1BO0 C14 H16 SING N N 37 
A1BO0 C14 H15 SING N N 38 
A1BO0 C1  H   SING N N 39 
A1BO0 N   H2  SING N N 40 
A1BO0 N   H1  SING N N 41 
# 
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 
A1BO0 SMILES           ACDLabs              14.52   "O=C(Cc1ncc2ccc(Br)cn21)N1CCCC(C1)C(N)=O"                                                                                                 
A1BO0 InChI            InChI                1.06    "InChI=1S/C15H17BrN4O2/c16-11-3-4-12-7-18-13(20(12)9-11)6-14(21)19-5-1-2-10(8-19)15(17)22/h3-4,7,9-10H,1-2,5-6,8H2,(H2,17,22)/t10-/m0/s1" 
A1BO0 InChIKey         InChI                1.06    MDQREZRKEBAFAE-JTQLQIEISA-N                                                                                                               
A1BO0 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ncc3ccc(Br)cn23"                                                                                             
A1BO0 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2ncc3ccc(Br)cn23"                                                                                              
A1BO0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cn2c1cnc2CC(=O)N3CCC[C@@H](C3)C(=O)N)Br"                                                                                            
A1BO0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cn2c1cnc2CC(=O)N3CCCC(C3)C(=O)N)Br"                                                                                                 
# 
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 
A1BO0 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[(4R)-6-bromoimidazo[1,5-a]pyridin-3-yl]acetyl}piperidine-3-carboxamide"      
A1BO0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(6-bromanylimidazo[1,5-a]pyridin-3-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 
A1BO0 "Create component" 2025-01-10 RCSB 
A1BO0 "Initial release"  2025-02-26 RCSB 
# 
