data_A1AY3
# 
_chem_comp.id                                    A1AY3 
_chem_comp.name                                  "3-bromo-1H-pyrazolo[3,4-c]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                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        198.020 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AY3 
_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        7HBW 
_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 
A1AY3 C1  C1  C  0 1 Y N N N N N 0.362  -11.528 -23.221 -0.504 -0.527 -0.003 C1  A1AY3 1  
A1AY3 C2  C2  C  0 1 Y N N N N N -1.852 -11.488 -23.533 1.767  -0.870 0.001  C2  A1AY3 2  
A1AY3 C3  C3  C  0 1 Y N N N N N -3.054 -11.229 -24.172 3.108  -0.502 0.002  C3  A1AY3 3  
A1AY3 C4  C4  C  0 1 Y N N N N N -1.895 -10.267 -25.964 2.551  1.745  -0.001 C4  A1AY3 4  
A1AY3 C5  C5  C  0 1 Y N N N N N -0.663 -10.487 -25.396 1.211  1.481  -0.002 C5  A1AY3 5  
A1AY3 C6  C6  C  0 1 Y N N N N N -0.632 -11.115 -24.146 0.788  0.146  -0.002 C6  A1AY3 6  
A1AY3 N1  N1  N  0 1 Y N N N N N -0.181 -12.093 -22.154 -0.282 -1.812 -0.002 N1  A1AY3 7  
A1AY3 N2  N2  N  0 1 Y N N N N N -1.533 -12.071 -22.342 1.095  -2.063 0.000  N2  A1AY3 8  
A1AY3 N3  N3  N  0 1 Y N N N N N -3.074 -10.622 -25.382 3.446  0.770  0.002  N3  A1AY3 9  
A1AY3 BR1 BR1 BR 0 0 N N N N N N 2.212  -11.345 -23.391 -2.198 0.312  0.001  BR1 A1AY3 10 
A1AY3 H2  H1  H  0 1 N N N N N N -3.983 -11.514 -23.701 3.875  -1.263 0.004  H2  A1AY3 11 
A1AY3 H3  H2  H  0 1 N N N N N N -1.930 -9.784  -26.929 2.887  2.771  -0.002 H3  A1AY3 12 
A1AY3 H4  H3  H  0 1 N N N N N N 0.246  -10.187 -25.895 0.492  2.287  -0.004 H4  A1AY3 13 
A1AY3 H1  H4  H  0 1 N N N N N N -2.201 -12.434 -21.692 1.507  -2.941 0.001  H1  A1AY3 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 
A1AY3 BR1 C1 SING N N 1  
A1AY3 C1  N1 DOUB Y N 2  
A1AY3 N1  N2 SING Y N 3  
A1AY3 N2  C2 SING Y N 4  
A1AY3 C2  C3 DOUB Y N 5  
A1AY3 C3  N3 SING Y N 6  
A1AY3 N3  C4 DOUB Y N 7  
A1AY3 C4  C5 SING Y N 8  
A1AY3 C5  C6 DOUB Y N 9  
A1AY3 C1  C6 SING Y N 10 
A1AY3 C2  C6 SING Y N 11 
A1AY3 C3  H2 SING N N 12 
A1AY3 C4  H3 SING N N 13 
A1AY3 C5  H4 SING N N 14 
A1AY3 N2  H1 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 
A1AY3 SMILES           ACDLabs              12.01 "Brc1n[NH]c2cnccc21"                                         
A1AY3 InChI            InChI                1.06  "InChI=1S/C6H4BrN3/c7-6-4-1-2-8-3-5(4)9-10-6/h1-3H,(H,9,10)" 
A1AY3 InChIKey         InChI                1.06  ANQCOJNSEVIFFL-UHFFFAOYSA-N                                  
A1AY3 SMILES_CANONICAL CACTVS               3.385 "Brc1n[nH]c2cnccc12"                                         
A1AY3 SMILES           CACTVS               3.385 "Brc1n[nH]c2cnccc12"                                         
A1AY3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cncc2c1c(n[nH]2)Br"                                       
A1AY3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cncc2c1c(n[nH]2)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 
A1AY3 "SYSTEMATIC NAME" ACDLabs              12.01 "3-bromo-1H-pyrazolo[3,4-c]pyridine"       
A1AY3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-bromanyl-1~{H}-pyrazolo[3,4-c]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 
A1AY3 "Create component" 2024-07-11 RCSB 
A1AY3 "Initial release"  2025-03-26 RCSB 
# 
