data_A1BJ4
# 
_chem_comp.id                                    A1BJ4 
_chem_comp.name                                  "(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 Br N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        228.046 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJ4 
_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        7HPK 
_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 
A1BJ4 C3   C1  C  0 1 Y N N N N N -51.812 -29.361 8.314  -3.151 -0.159 0.001  C3   A1BJ4 1  
A1BJ4 C9   C2  C  0 1 Y N N N N N -48.912 -29.129 6.245  0.317  0.736  -0.000 C9   A1BJ4 2  
A1BJ4 N11  N1  N  0 1 Y N N N N N -50.468 -29.249 8.257  -2.233 0.843  0.000  N11  A1BJ4 3  
A1BJ4 C10  C3  C  0 1 Y N N N N N -50.125 -29.203 6.917  -0.985 0.254  0.000  C10  A1BJ4 4  
A1BJ4 C2   C4  C  0 1 N N N N N N -52.548 -29.467 9.614  -4.645 0.039  0.001  C2   A1BJ4 5  
A1BJ4 C5   C5  C  0 1 Y N N N N N -51.309 -29.291 6.241  -1.207 -1.135 0.001  C5   A1BJ4 6  
A1BJ4 C7   C6  C  0 1 Y N N N N N -50.225 -29.244 4.236  1.067  -1.537 0.001  C7   A1BJ4 7  
A1BJ4 C8   C7  C  0 1 Y N N N N N -48.999 -29.156 4.869  1.355  -0.181 -0.000 C8   A1BJ4 8  
A1BJ4 N4   N2  N  0 1 Y N N N N N -52.373 -29.390 7.121  -2.552 -1.315 -0.004 N4   A1BJ4 9  
A1BJ4 N6   N3  N  0 1 Y N N N N N -51.387 -29.313 4.900  -0.174 -1.974 0.001  N6   A1BJ4 10 
A1BJ4 O1   O1  O  0 1 N N N N N N -51.770 -28.997 10.697 -4.940 1.438  -0.000 O1   A1BJ4 11 
A1BJ4 BR12 BR1 BR 0 0 N N N N N N -47.401 -29.155 3.842  3.151  0.412  -0.000 BR12 A1BJ4 12 
A1BJ4 H9   H1  H  0 1 N N N N N N -47.967 -29.056 6.763  0.515  1.798  -0.001 H9   A1BJ4 13 
A1BJ4 H11  H2  H  0 1 N N N N N N -49.840 -29.207 9.034  -2.420 1.795  0.000  H11  A1BJ4 14 
A1BJ4 H2B  H3  H  0 1 N N N N N N -53.469 -28.869 9.551  -5.073 -0.423 -0.889 H2B  A1BJ4 15 
A1BJ4 H2A  H4  H  0 1 N N N N N N -52.806 -30.521 9.792  -5.073 -0.422 0.891  H2A  A1BJ4 16 
A1BJ4 H7   H5  H  0 1 N N N N N N -50.247 -29.258 3.156  1.878  -2.250 0.001  H7   A1BJ4 17 
A1BJ4 H1   H7  H  0 1 N N N N N N -52.266 -29.079 11.503 -5.885 1.640  -0.000 H1   A1BJ4 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 
A1BJ4 BR12 C8  SING N N 1  
A1BJ4 C7   C8  DOUB Y N 2  
A1BJ4 C7   N6  SING Y N 3  
A1BJ4 C8   C9  SING Y N 4  
A1BJ4 N6   C5  DOUB Y N 5  
A1BJ4 C5   C10 SING Y N 6  
A1BJ4 C5   N4  SING Y N 7  
A1BJ4 C9   C10 DOUB Y N 8  
A1BJ4 C10  N11 SING Y N 9  
A1BJ4 N4   C3  DOUB Y N 10 
A1BJ4 N11  C3  SING Y N 11 
A1BJ4 C3   C2  SING N N 12 
A1BJ4 C2   O1  SING N N 13 
A1BJ4 C9   H9  SING N N 14 
A1BJ4 N11  H11 SING N N 15 
A1BJ4 C2   H2B SING N N 16 
A1BJ4 C2   H2A SING N N 17 
A1BJ4 C7   H7  SING N N 18 
A1BJ4 O1   H1  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 
A1BJ4 SMILES           ACDLabs              14.52   "Brc1cc2[NH]c(nc2nc1)CO"                                                      
A1BJ4 InChI            InChI                1.06    "InChI=1S/C7H6BrN3O/c8-4-1-5-7(9-2-4)11-6(3-12)10-5/h1-2,12H,3H2,(H,9,10,11)" 
A1BJ4 InChIKey         InChI                1.06    SRDOBLPQJXFKIE-UHFFFAOYSA-N                                                   
A1BJ4 SMILES_CANONICAL CACTVS               3.385   "OCc1[nH]c2cc(Br)cnc2n1"                                                      
A1BJ4 SMILES           CACTVS               3.385   "OCc1[nH]c2cc(Br)cnc2n1"                                                      
A1BJ4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(cnc2c1[nH]c(n2)CO)Br"                                                    
A1BJ4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(cnc2c1[nH]c(n2)CO)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 
A1BJ4 "SYSTEMATIC NAME" ACDLabs              14.52   "(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methanol"       
A1BJ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(6-bromanyl-1~{H}-imidazo[4,5-b]pyridin-2-yl)methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BJ4 "Create component" 2024-12-09 RCSB 
A1BJ4 "Initial release"  2025-08-20 RCSB 
# 
