data_A1H8P
# 
_chem_comp.id                                    A1H8P 
_chem_comp.name                                  "7-bromanyl-3~{H}-imidazo[4,5-b]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H4 Br N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-18 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        198.020 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H8P 
_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        9F09 
_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 
A1H8P C1  C1  C  0 1 Y N N N N N 1.101  21.602 -13.337 -0.315 -0.480 0.003  C1  A1H8P 1  
A1H8P C2  C2  C  0 1 Y N N N N N 0.233  20.585 -13.032 -0.113 -1.848 0.002  C2  A1H8P 2  
A1H8P C3  C3  C  0 1 Y N N N N N 0.697  19.460 -12.343 1.179  -2.348 -0.000 C3  A1H8P 3  
A1H8P N1  N1  N  0 1 Y N N N N N 1.966  19.270 -11.955 2.224  -1.547 -0.002 N1  A1H8P 4  
A1H8P C4  C4  C  0 1 Y N N N N N 2.777  20.270 -12.270 2.089  -0.230 -0.001 C4  A1H8P 5  
A1H8P C5  C5  C  0 1 Y N N N N N 4.505  21.569 -12.548 2.256  1.972  0.001  C5  A1H8P 6  
A1H8P C6  C6  C  0 1 Y N N N N N 2.422  21.433 -12.940 0.810  0.353  0.002  C6  A1H8P 7  
A1H8P BR1 BR1 BR 0 0 N N N N N N 0.579  23.155 -14.297 -2.061 0.246  -0.001 BR1 A1H8P 8  
A1H8P N2  N2  N  0 1 Y N N N N N 4.106  20.377 -12.031 2.981  0.820  -0.002 N2  A1H8P 9  
A1H8P N3  N3  N  0 1 Y N N N N N 3.538  22.243 -13.110 0.984  1.699  0.002  N3  A1H8P 10 
A1H8P H1  H1  H  0 1 N N N N N N -0.805 20.653 -13.323 -0.957 -2.522 0.004  H1  A1H8P 11 
A1H8P H2  H2  H  0 1 N N N N N N -0.020 18.688 -12.106 1.332  -3.417 -0.001 H2  A1H8P 12 
A1H8P H4  H3  H  0 1 N N N N N N 5.524  21.924 -12.499 2.674  2.967  0.001  H4  A1H8P 13 
A1H8P H3  H4  H  0 1 N N N N N N 4.683  19.707 -11.564 3.949  0.752  -0.003 H3  A1H8P 14 
# 
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 
A1H8P BR1 C1 SING N N 1  
A1H8P C1  C2 DOUB Y N 2  
A1H8P C2  C3 SING Y N 3  
A1H8P C3  N1 DOUB Y N 4  
A1H8P N1  C4 SING Y N 5  
A1H8P C4  N2 SING Y N 6  
A1H8P N2  C5 SING Y N 7  
A1H8P C5  N3 DOUB Y N 8  
A1H8P N3  C6 SING Y N 9  
A1H8P C1  C6 SING Y N 10 
A1H8P C4  C6 DOUB Y N 11 
A1H8P C2  H1 SING N N 12 
A1H8P C3  H2 SING N N 13 
A1H8P C5  H4 SING N N 14 
A1H8P N2  H3 SING N N 15 
# 
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 
A1H8P InChI            InChI                1.06  "InChI=1S/C6H4BrN3/c7-4-1-2-8-6-5(4)9-3-10-6/h1-3H,(H,8,9,10)" 
A1H8P InChIKey         InChI                1.06  DEFSPWZHYXXHLB-UHFFFAOYSA-N                                    
A1H8P SMILES_CANONICAL CACTVS               3.385 "Brc1ccnc2[nH]cnc12"                                           
A1H8P SMILES           CACTVS               3.385 "Brc1ccnc2[nH]cnc12"                                           
A1H8P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc2c(c1Br)nc[nH]2"                                         
A1H8P SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnc2c(c1Br)nc[nH]2"                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1H8P 
_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        "7-bromanyl-3~{H}-imidazo[4,5-b]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 
A1H8P "Create component" 2024-04-18 PDBE 
A1H8P "Initial release"  2024-12-04 RCSB 
# 
