data_HGI
# 
_chem_comp.id                                    HGI 
_chem_comp.name                                  "MERCURY (II) IODIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Hg I2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "MERCURY DIIODIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-06-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        454.399 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HGI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1J99 
_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.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 
HGI HG HG HG 0 0 N N N 4.094 -27.598 34.690 0.000 0.000 0.000  HG HGI 1 
HGI I1 I1 I  0 1 N N N 6.239 -27.907 36.021 0.000 0.000 -2.650 I1 HGI 2 
HGI I2 I2 I  0 1 N N N 4.437 -26.429 32.307 0.000 0.000 2.650  I2 HGI 3 
# 
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 
HGI HG I1 SING N N 1 
HGI HG I2 SING N N 2 
# 
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 
HGI SMILES           ACDLabs              10.04 I[Hg]I                                                
HGI InChI            InChI                1.02b InChI=1/Hg.2HI/h;2*1H/q+2;;/p-2/fHg.2I/h;2*1h/qm;2*-1 
HGI InChIKey         InChI                1.02b YFDLHELOZYVNJE-FXYTXJIPCC                             
HGI SMILES_CANONICAL CACTVS               3.341 I[Hg]I                                                
HGI SMILES           CACTVS               3.341 I[Hg]I                                                
HGI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 I[Hg]I                                                
HGI SMILES           "OpenEye OEToolkits" 1.5.0 I[Hg]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 
HGI "SYSTEMATIC NAME" ACDLabs              10.04 "mercury diiodide" 
HGI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 diiodomercury      
# 
