data_IWU
# 
_chem_comp.id                                    IWU 
_chem_comp.name                                  "6-bromanyl-3H-[1,2,3]triazolo[4,5-b]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H3 Br N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-14 
_chem_comp.pdbx_modified_date                    2022-11-04 
_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                        199.008 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IWU 
_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        7ZH8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
IWU C1  C1  C  0 1 Y N N 5.142 22.093 29.552 0.614  0.143  0.002  C1  IWU 1  
IWU C2  C2  C  0 1 Y N N 5.895 22.108 28.383 0.116  1.439  0.002  C2  IWU 2  
IWU C3  C3  C  0 1 Y N N 4.615 23.787 27.574 -2.063 0.689  -0.005 C3  IWU 3  
IWU C4  C4  C  0 1 Y N N 3.820 23.835 28.702 -1.637 -0.651 0.001  C4  IWU 4  
IWU C5  C5  C  0 1 Y N N 4.078 22.951 29.749 -0.262 -0.924 -0.001 C5  IWU 5  
IWU N1  N1  N  0 1 Y N N 5.645 22.957 27.375 -1.178 1.675  -0.001 N1  IWU 6  
IWU N2  N2  N  0 1 Y N N 4.151 24.730 26.735 -3.436 0.648  -0.001 N2  IWU 7  
IWU N3  N3  N  0 1 Y N N 3.108 25.347 27.312 -3.799 -0.706 0.007  N3  IWU 8  
IWU N4  N4  N  0 1 Y N N 2.882 24.817 28.489 -2.739 -1.435 -0.004 N4  IWU 9  
IWU BR1 BR1 BR 0 0 N N N 5.614 20.826 30.878 2.481  -0.159 0.000  BR1 IWU 10 
IWU H1  H1  H  0 1 N N N 6.712 21.409 28.283 0.805  2.271  0.005  H1  IWU 11 
IWU H2  H2  H  0 1 N N N 3.486 22.938 30.652 0.102  -1.940 -0.006 H2  IWU 12 
IWU H3  H3  H  0 1 N N N 4.522 24.937 25.830 -4.038 1.409  0.004  H3  IWU 13 
# 
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 
IWU N2 N3  SING Y N 1  
IWU N2 C3  SING Y N 2  
IWU N3 N4  DOUB Y N 3  
IWU N1 C3  DOUB Y N 4  
IWU N1 C2  SING Y N 5  
IWU C3 C4  SING Y N 6  
IWU C2 C1  DOUB Y N 7  
IWU N4 C4  SING Y N 8  
IWU C4 C5  DOUB Y N 9  
IWU C1 C5  SING Y N 10 
IWU C1 BR1 SING N N 11 
IWU C2 H1  SING N N 12 
IWU C5 H2  SING N N 13 
IWU N2 H3  SING N N 14 
# 
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 
IWU InChI            InChI                1.06  "InChI=1S/C5H3BrN4/c6-3-1-4-5(7-2-3)9-10-8-4/h1-2H,(H,7,8,9,10)" 
IWU InChIKey         InChI                1.06  YKWWQNVTTSHHGH-UHFFFAOYSA-N                                      
IWU SMILES_CANONICAL CACTVS               3.385 "Brc1cnc2[nH]nnc2c1"                                             
IWU SMILES           CACTVS               3.385 "Brc1cnc2[nH]nnc2c1"                                             
IWU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cnc2c1nn[nH]2)Br"                                           
IWU SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cnc2c1nn[nH]2)Br"                                           
# 
_pdbx_chem_comp_identifier.comp_id           IWU 
_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-bromanyl-3~{H}-[1,2,3]triazolo[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 
IWU "Create component"  2022-04-14 PDBE 
IWU "Modify descriptor" 2022-08-22 RCSB 
IWU "Initial release"   2022-11-09 RCSB 
# 
