data_MAC
# 
_chem_comp.id                                    MAC 
_chem_comp.name                                  "MERCURY ACETATE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H3 Hg O2" 
_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                    2011-06-04 
_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                        259.634 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MAC 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1XZB 
_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 
MAC HG  HG  HG 1 0 N N N -6.022 45.318 25.741 ?     ?      ?      HG  MAC 1 
MAC C1  C1  C  0 1 N N N -4.814 42.951 27.156 2.206 0.061  0.000  C1  MAC 2 
MAC O1  O1  O  0 1 N N N -5.918 42.796 26.435 1.139 -0.753 0.000  O1  MAC 3 
MAC O2  O2  O  0 1 N N N -4.301 44.030 27.204 2.050 1.260  0.000  O2  MAC 4 
MAC C2  C2  C  0 1 N N N -4.366 41.745 27.865 3.597 -0.518 0.000  C2  MAC 5 
MAC H21 1H2 H  0 1 N N N -3.438 41.875 28.470 3.932 -0.658 1.028  H21 MAC 6 
MAC H22 2H2 H  0 1 N N N -5.189 41.342 28.500 3.590 -1.480 -0.514 H22 MAC 7 
MAC H23 3H2 H  0 1 N N N -4.243 40.899 27.148 4.274 0.163  -0.514 H23 MAC 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 
MAC HG O1  SING N N 1 
MAC C1 O1  SING N N 2 
MAC C1 O2  DOUB N N 3 
MAC C1 C2  SING N N 4 
MAC C2 H21 SING N N 5 
MAC C2 H22 SING N N 6 
MAC 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 
MAC SMILES           ACDLabs              10.04 "[Hg+]OC(=O)C"                                        
MAC SMILES_CANONICAL CACTVS               3.341 "CC(=O)O[Hg+]"                                        
MAC SMILES           CACTVS               3.341 "CC(=O)O[Hg+]"                                        
MAC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)O[Hg+]"                                        
MAC SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)O[Hg+]"                                        
MAC InChI            InChI                1.03  "InChI=1S/C2H4O2.Hg/c1-2(3)4;/h1H3,(H,3,4);/q;+2/p-1" 
MAC InChIKey         InChI                1.03  QWSOAYZXYZDDPB-UHFFFAOYSA-M                           
# 
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 
MAC "SYSTEMATIC NAME" ACDLabs              10.04 "(acetato-kappaO)mercury(1+)" 
MAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 acetyloxymercury              
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MAC "Create component"  1999-07-08 EBI  
MAC "Modify descriptor" 2011-06-04 RCSB 
#