data_A1BM6
# 
_chem_comp.id                                    A1BM6 
_chem_comp.name                                  "(4S,8aS)-hexahydroimidazo[1,5-a]pyridin-3(2H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-28 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        140.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BM6 
_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        7HU8 
_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 
A1BM6 N1  N1  N 0 1 N N N N N N 29.945 1.847 14.905 2.022  0.717  0.264  N1  A1BM6 1  
A1BM6 C4  C1  C 0 1 N N N N N N 30.166 3.258 11.586 -1.408 1.327  0.313  C4  A1BM6 2  
A1BM6 C5  C2  C 0 1 N N N N N N 29.713 4.651 11.146 -2.501 0.294  0.022  C5  A1BM6 3  
A1BM6 C6  C3  C 0 1 N N N N N N 29.483 5.631 12.291 -2.033 -1.104 0.424  C6  A1BM6 4  
A1BM6 C7  C4  C 0 1 N N N N N N 30.075 5.158 13.616 -0.810 -1.500 -0.397 C7  A1BM6 5  
A1BM6 C1  C5  C 0 1 N N N N N N 29.889 3.175 15.109 1.456  -0.480 0.047  C1  A1BM6 6  
A1BM6 C2  C6  C 0 1 N N N N N N 29.862 1.491 13.496 1.048  1.776  -0.048 C2  A1BM6 7  
A1BM6 C3  C7  C 0 1 N N S N N N 29.419 2.802 12.838 -0.184 1.005  -0.549 C3  A1BM6 8  
A1BM6 N2  N2  N 0 1 N N N N N N 29.645 3.786 13.897 0.168  -0.409 -0.294 N2  A1BM6 9  
A1BM6 O1  O1  O 0 1 N N N N N N 30.074 3.760 16.163 2.059  -1.531 0.152  O1  A1BM6 10 
A1BM6 H1  H1  H 0 1 N N N N N N 30.034 1.177 15.642 2.928  0.861  0.579  H1  A1BM6 11 
A1BM6 H5  H2  H 0 1 N N N N N N 31.244 3.283 11.801 -1.773 2.325  0.070  H5  A1BM6 12 
A1BM6 H6  H3  H 0 1 N N N N N N 29.971 2.544 10.772 -1.134 1.283  1.367  H6  A1BM6 13 
A1BM6 H7  H4  H 0 1 N N N N N N 30.485 5.071 10.484 -3.398 0.550  0.586  H7  A1BM6 14 
A1BM6 H8  H5  H 0 1 N N N N N N 28.770 4.546 10.589 -2.732 0.305  -1.043 H8  A1BM6 15 
A1BM6 H9  H6  H 0 1 N N N N N N 29.945 6.593 12.026 -1.768 -1.108 1.481  H9  A1BM6 16 
A1BM6 H10 H7  H 0 1 N N N N N N 28.399 5.768 12.421 -2.837 -1.820 0.250  H10 A1BM6 17 
A1BM6 H11 H8  H 0 1 N N N N N N 31.173 5.190 13.556 -0.383 -2.423 -0.004 H11 A1BM6 18 
A1BM6 H12 H9  H 0 1 N N N N N N 29.732 5.820 14.425 -1.093 -1.637 -1.441 H12 A1BM6 19 
A1BM6 H2  H10 H 0 1 N N N N N N 30.840 1.166 13.112 0.804  2.347  0.847  H2  A1BM6 20 
A1BM6 H3  H11 H 0 1 N N N N N N 29.120 0.695 13.332 1.433  2.432  -0.829 H3  A1BM6 21 
A1BM6 H4  H12 H 0 1 N N N N N N 28.345 2.740 12.610 -0.377 1.205  -1.603 H4  A1BM6 22 
# 
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 
A1BM6 O1 C1  DOUB N N 1  
A1BM6 C1 N1  SING N N 2  
A1BM6 N1 C2  SING N N 3  
A1BM6 C2 C3  SING N N 4  
A1BM6 C3 C4  SING N N 5  
A1BM6 C4 C5  SING N N 6  
A1BM6 C5 C6  SING N N 7  
A1BM6 C6 C7  SING N N 8  
A1BM6 C7 N2  SING N N 9  
A1BM6 C1 N2  SING N N 10 
A1BM6 C3 N2  SING N N 11 
A1BM6 N1 H1  SING N N 12 
A1BM6 C4 H5  SING N N 13 
A1BM6 C4 H6  SING N N 14 
A1BM6 C5 H7  SING N N 15 
A1BM6 C5 H8  SING N N 16 
A1BM6 C6 H9  SING N N 17 
A1BM6 C6 H10 SING N N 18 
A1BM6 C7 H11 SING N N 19 
A1BM6 C7 H12 SING N N 20 
A1BM6 C2 H2  SING N N 21 
A1BM6 C2 H3  SING N N 22 
A1BM6 C3 H4  SING N N 23 
# 
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 
A1BM6 SMILES           ACDLabs              14.52   O=C1NCC2CCCCN12                                                            
A1BM6 InChI            InChI                1.06    "InChI=1S/C7H12N2O/c10-7-8-5-6-3-1-2-4-9(6)7/h6H,1-5H2,(H,8,10)/t6-/m0/s1" 
A1BM6 InChIKey         InChI                1.06    QIWVINXQBDDSBJ-LURJTMIESA-N                                                
A1BM6 SMILES_CANONICAL CACTVS               3.385   "O=C1NC[C@@H]2CCCCN12"                                                     
A1BM6 SMILES           CACTVS               3.385   "O=C1NC[CH]2CCCCN12"                                                       
A1BM6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1CCN2[C@@H](C1)CNC2=O"                                                   
A1BM6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1CCN2C(C1)CNC2=O"                                                        
# 
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 
A1BM6 "SYSTEMATIC NAME" ACDLabs              14.52   "(4S,8aS)-hexahydroimidazo[1,5-a]pyridin-3(2H)-one"                       
A1BM6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(8~{a}~{S})-2,5,6,7,8,8~{a}-hexahydro-1~{H}-imidazo[1,5-a]pyridin-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BM6 "Create component" 2024-12-28 RCSB 
A1BM6 "Initial release"  2025-08-13 RCSB 
# 
