data_EMC
# 
_chem_comp.id                                    EMC 
_chem_comp.name                                  "ETHYL MERCURY ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "C2 H5 Hg" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        229.651 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EMC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1CJX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
EMC HG  HG  HG 1 0 N N N 17.095 53.506 31.279 ? ? ? HG  EMC 1 
EMC C1  C1  C  0 1 N N N 16.125 51.845 31.952 ? ? ? C1  EMC 2 
EMC C2  C2  C  0 1 N N N 14.726 51.856 31.566 ? ? ? C2  EMC 3 
EMC H11 1H1 H  0 1 N N N 16.633 50.911 31.617 ? ? ? H11 EMC 4 
EMC H12 2H1 H  0 1 N N N 16.244 51.720 33.053 ? ? ? H12 EMC 5 
EMC H21 1H2 H  0 1 N N N 14.328 50.921 31.986 ? ? ? H21 EMC 6 
EMC H22 2H2 H  0 1 N N N 14.217 52.790 31.900 ? ? ? H22 EMC 7 
EMC H23 3H2 H  0 1 N N N 14.607 51.980 30.464 ? ? ? H23 EMC 8 
# 
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 
EMC HG C1  SING N N 1 
EMC C1 C2  SING N N 2 
EMC C1 H11 SING N N 3 
EMC C1 H12 SING N N 4 
EMC C2 H21 SING N N 5 
EMC C2 H22 SING N N 6 
EMC C2 H23 SING N N 7 
# 
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 
EMC SMILES           ACDLabs              10.04 [Hg+]CC                                                          
EMC InChI            InChI                1.02b InChI=1/C2H5.Hg/c1-2;/h1H2,2H3;/q;+1/rC2H5Hg/c1-2-3/h2H2,1H3/q+1 
EMC InChIKey         InChI                1.02b MJOUBOKSWBMNGQ-FNJNXOQIAQ                                        
EMC SMILES_CANONICAL CACTVS               3.341 CC[Hg+]                                                          
EMC SMILES           CACTVS               3.341 CC[Hg+]                                                          
EMC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[Hg+]                                                          
EMC SMILES           "OpenEye OEToolkits" 1.5.0 CC[Hg+]                                                          
# 
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 
EMC "SYSTEMATIC NAME" ACDLabs              10.04 ethylmercury(1+) 
EMC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethylmercury     
# 
