data_U0O
# 
_chem_comp.id                                    U0O 
_chem_comp.name                                  5-iodo-1H-imidazole 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H3 I N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-28 
_chem_comp.pdbx_modified_date                    2023-11-24 
_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                        193.974 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U0O 
_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        7GQN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
U0O N1 N1 N 0 1 Y N N N N N 0.688  -1.664 -52.310 -1.791 -1.066 0.000  N1 U0O 1 
U0O N  N2 N 0 1 Y N N N N N -0.177 -3.686 -52.105 -3.029 0.702  0.000  N  U0O 2 
U0O C  C1 C 0 1 Y N N N N N 1.688  -2.582 -52.176 -0.962 0.023  -0.000 C  U0O 3 
U0O C1 C2 C 0 1 Y N N N N N 1.182  -3.835 -52.041 -1.752 1.114  -0.000 C1 U0O 4 
U0O C2 C3 C 0 1 Y N N N N N -0.423 -2.380 -52.264 -3.060 -0.603 0.000  C2 U0O 5 
U0O I  I1 I 0 1 N N N N N N 3.686  -2.043 -52.233 1.133  -0.002 0.000  I  U0O 6 
U0O H1 H1 H 0 1 N N N N N N 0.775  -0.674 -52.418 -1.518 -1.997 -0.003 H1 U0O 7 
U0O H3 H3 H 0 1 N N N N N N 1.735  -4.754 -51.911 -1.417 2.141  -0.001 H3 U0O 8 
U0O H4 H4 H 0 1 N N N N N N -1.414 -1.959 -52.345 -3.952 -1.211 -0.000 H4 U0O 9 
# 
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 
U0O N1 C2 SING Y N 1 
U0O N1 C  SING Y N 2 
U0O C2 N  DOUB Y N 3 
U0O I  C  SING N N 4 
U0O C  C1 DOUB Y N 5 
U0O N  C1 SING Y N 6 
U0O N1 H1 SING N N 7 
U0O C1 H3 SING N N 8 
U0O C2 H4 SING N N 9 
# 
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 
U0O SMILES           ACDLabs              12.01 "Ic1cnc[NH]1"                                   
U0O InChI            InChI                1.06  "InChI=1S/C3H3IN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)" 
U0O InChIKey         InChI                1.06  BHCMXJKPZOPRNN-UHFFFAOYSA-N                     
U0O SMILES_CANONICAL CACTVS               3.385 "Ic1[nH]cnc1"                                   
U0O SMILES           CACTVS               3.385 "Ic1[nH]cnc1"                                   
U0O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c([nH]cn1)I"                                 
U0O SMILES           "OpenEye OEToolkits" 2.0.7 "c1c([nH]cn1)I"                                 
# 
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 
U0O "SYSTEMATIC NAME" ACDLabs              12.01 5-iodo-1H-imidazole         
U0O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-iodanyl-1~{H}-imidazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
U0O "Create component" 2023-08-28 RCSB 
U0O "Initial release"  2023-11-29 RCSB 
# 
