data_A1I8E
# 
_chem_comp.id                                    A1I8E 
_chem_comp.name                                  "5-iodanyl-1~{H}-pyrrolo[2,3-b]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 I N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-26 
_chem_comp.pdbx_modified_date                    2026-02-06 
_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                        244.032 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I8E 
_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        9QOM 
_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 
A1I8E C02 C1 C 0 1 Y N N N N N 46.064 18.350 34.114 0.016  0.184  0.004  C02 A1I8E 1  
A1I8E C03 C2 C 0 1 Y N N N N N 46.861 18.119 32.957 -0.513 1.466  0.002  C03 A1I8E 2  
A1I8E C05 C3 C 0 1 Y N N N N N 46.385 20.266 32.189 -2.680 0.670  -0.002 C05 A1I8E 3  
A1I8E C06 C4 C 0 1 Y N N N N N 45.573 20.599 33.302 -2.213 -0.658 0.005  C06 A1I8E 4  
A1I8E C07 C5 C 0 1 Y N N N N N 45.428 19.573 34.273 -0.838 -0.903 0.002  C07 A1I8E 5  
A1I8E C08 C6 C 0 1 Y N N N N N 45.133 21.928 33.068 -3.403 -1.510 0.002  C08 A1I8E 6  
A1I8E C09 C7 C 0 1 Y N N N N N 45.639 22.372 31.909 -4.467 -0.692 -0.007 C09 A1I8E 7  
A1I8E I01 I1 I 0 1 N N N N N N 45.858 16.840 35.515 2.092  -0.101 -0.001 I01 A1I8E 8  
A1I8E N04 N1 N 0 1 Y N N N N N 47.041 19.046 31.995 -1.813 1.674  -0.001 N04 A1I8E 9  
A1I8E N10 N2 N 0 1 Y N N N N N 46.429 21.368 31.318 -4.053 0.613  0.003  N10 A1I8E 10 
A1I8E H1  H1 H 0 1 N N N N N N 47.343 17.159 32.845 0.156  2.313  0.002  H1  A1I8E 11 
A1I8E H2  H2 H 0 1 N N N N N N 44.816 19.747 35.145 -0.453 -1.913 -0.001 H2  A1I8E 12 
A1I8E H3  H3 H 0 1 N N N N N N 44.489 22.495 33.724 -3.421 -2.590 0.005  H3  A1I8E 13 
A1I8E H4  H4 H 0 1 N N N N N N 45.466 23.353 31.491 -5.498 -1.016 -0.012 H4  A1I8E 14 
A1I8E H5  H5 H 0 1 N N N N N N 46.923 21.427 30.451 -4.642 1.383  -0.001 H5  A1I8E 15 
# 
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 
A1I8E N10 C09 SING Y N 1  
A1I8E N10 C05 SING Y N 2  
A1I8E C09 C08 DOUB Y N 3  
A1I8E N04 C05 DOUB Y N 4  
A1I8E N04 C03 SING Y N 5  
A1I8E C05 C06 SING Y N 6  
A1I8E C03 C02 DOUB Y N 7  
A1I8E C08 C06 SING Y N 8  
A1I8E C06 C07 DOUB Y N 9  
A1I8E C02 C07 SING Y N 10 
A1I8E C02 I01 SING N N 11 
A1I8E C03 H1  SING N N 12 
A1I8E C07 H2  SING N N 13 
A1I8E C08 H3  SING N N 14 
A1I8E C09 H4  SING N N 15 
A1I8E N10 H5  SING N N 16 
# 
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 
A1I8E InChI            InChI                1.06  "InChI=1S/C7H5IN2/c8-6-3-5-1-2-9-7(5)10-4-6/h1-4H,(H,9,10)" 
A1I8E InChIKey         InChI                1.06  CYMDPTJBUBTWEY-UHFFFAOYSA-N                                 
A1I8E SMILES_CANONICAL CACTVS               3.385 "Ic1cnc2[nH]ccc2c1"                                         
A1I8E SMILES           CACTVS               3.385 "Ic1cnc2[nH]ccc2c1"                                         
A1I8E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1cc(cn2)I"                                       
A1I8E SMILES           "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1cc(cn2)I"                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1I8E 
_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        "5-iodanyl-1~{H}-pyrrolo[2,3-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 
A1I8E "Create component" 2025-03-26 PDBE 
A1I8E "Initial release"  2026-02-11 RCSB 
#