data_A1H61
# 
_chem_comp.id                                    A1H61 
_chem_comp.name                                  "6-methylimidazo[1,5-a]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-27 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        132.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H61 
_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        9ETV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H61 C4 C1 C 0 1 N N N N N N -51.606 -43.985 23.085 3.223  0.658  -0.006 C4 A1H61 1  
A1H61 C5 C2 C 0 1 Y N N N N N -51.131 -44.816 20.777 1.536  -1.215 0.004  C5 A1H61 2  
A1H61 N2 N1 N 0 1 Y N N N N N -48.453 -44.830 21.324 -0.516 0.633  0.005  N2 A1H61 3  
A1H61 C3 C3 C 0 1 Y N N N N N -50.629 -44.413 22.060 1.798  0.169  -0.000 C3 A1H61 4  
A1H61 N  N2 N 0 1 Y N N N N N -46.625 -45.338 20.175 -2.674 0.410  -0.008 N  A1H61 5  
A1H61 C1 C4 C 0 1 Y N N N N N -47.091 -44.916 21.331 -1.699 1.283  0.008  C1 A1H61 6  
A1H61 C  C5 C 0 1 Y N N N N N -49.316 -44.431 22.307 0.787  1.058  0.001  C  A1H61 7  
A1H61 CB C6 C 0 1 Y N N N N N -50.269 -45.208 19.830 0.252  -1.658 0.003  CB A1H61 8  
A1H61 CG C7 C 0 1 Y N N N N N -48.882 -45.219 20.090 -0.800 -0.719 -0.002 CG A1H61 9  
A1H61 CD C8 C 0 1 Y N N N N N -47.735 -45.528 19.393 -2.175 -0.827 -0.003 CD A1H61 10 
A1H61 H1 H1 H 0 1 N N N N N N -51.924 -44.857 23.676 3.901  -0.196 -0.005 H1 A1H61 11 
A1H61 H2 H2 H 0 1 N N N N N N -51.139 -43.243 23.749 3.398  1.260  -0.897 H2 A1H61 12 
A1H61 H3 H3 H 0 1 N N N N N N -52.481 -43.537 22.592 3.402  1.265  0.882  H3 A1H61 13 
A1H61 H4 H4 H 0 1 N N N N N N -52.192 -44.803 20.578 2.353  -1.921 0.003  H4 A1H61 14 
A1H61 H5 H5 H 0 1 N N N N N N -46.472 -44.668 22.181 -1.822 2.356  0.006  H5 A1H61 15 
A1H61 H6 H6 H 0 1 N N N N N N -48.940 -44.133 23.274 1.005  2.116  -0.003 H6 A1H61 16 
A1H61 H7 H7 H 0 1 N N N N N N -50.637 -45.517 18.863 0.039  -2.717 -0.003 H7 A1H61 17 
A1H61 H8 H8 H 0 1 N N N N N N -47.713 -45.873 18.370 -2.744 -1.746 -0.000 H8 A1H61 18 
# 
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 
A1H61 CD CG DOUB Y N 1  
A1H61 CD N  SING Y N 2  
A1H61 CB CG SING Y N 3  
A1H61 CB C5 DOUB Y N 4  
A1H61 CG N2 SING Y N 5  
A1H61 N  C1 DOUB Y N 6  
A1H61 C5 C3 SING Y N 7  
A1H61 N2 C1 SING Y N 8  
A1H61 N2 C  SING Y N 9  
A1H61 C3 C  DOUB Y N 10 
A1H61 C3 C4 SING N N 11 
A1H61 C4 H1 SING N N 12 
A1H61 C4 H2 SING N N 13 
A1H61 C4 H3 SING N N 14 
A1H61 C5 H4 SING N N 15 
A1H61 C1 H5 SING N N 16 
A1H61 C  H6 SING N N 17 
A1H61 CB H7 SING N N 18 
A1H61 CD H8 SING N N 19 
# 
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 
A1H61 InChI            InChI                1.06  "InChI=1S/C8H8N2/c1-7-2-3-8-4-9-6-10(8)5-7/h2-6H,1H3" 
A1H61 InChIKey         InChI                1.06  LOHYEHLOEQRDHI-UHFFFAOYSA-N                           
A1H61 SMILES_CANONICAL CACTVS               3.385 Cc1ccc2cncn2c1                                        
A1H61 SMILES           CACTVS               3.385 Cc1ccc2cncn2c1                                        
A1H61 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1ccc2cncn2c1                                        
A1H61 SMILES           "OpenEye OEToolkits" 2.0.7 Cc1ccc2cncn2c1                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1H61 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "6-methylimidazo[1,5-a]pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H61 "Create component" 2024-03-27 PDBE 
A1H61 "Initial release"  2025-03-05 RCSB 
# 
