data_HGB
# 
_chem_comp.id                                    HGB 
_chem_comp.name                                  "4-(HYDROXYMERCURY)BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 Hg O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-09-28 
_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                        338.711 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HGB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2AW1 
_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 
HGB C1   C1   C  0 1 N N N 0.236  12.856 29.902 -0.044 -0.000 -4.754 C1   HGB 1  
HGB C3   C3   C  0 1 Y N N -0.683 11.023 28.537 -1.236 0.000  -2.567 C3   HGB 2  
HGB C5   C5   C  0 1 Y N N -1.183 10.540 27.307 -1.220 0.000  -1.188 C5   HGB 3  
HGB C7   C7   C  0 1 Y N N -1.263 11.393 26.184 -0.015 -0.000 -0.507 C7   HGB 4  
HGB HG   HG   HG 0 0 N N N -1.981 10.661 24.420 -0.000 -0.000 1.592  HG   HGB 5  
HGB C6   C6   C  0 1 Y N N -0.854 12.739 26.299 1.180  0.004  -1.204 C6   HGB 6  
HGB C4   C4   C  0 1 Y N N -0.353 13.224 27.529 1.178  -0.001 -2.584 C4   HGB 7  
HGB O1   O1   O  0 1 N N N 0.600  14.021 30.013 1.117  -0.001 -5.436 O1   HGB 8  
HGB O2   O2   O  0 1 N N N 0.310  12.111 30.885 -1.100 0.000  -5.354 O2   HGB 9  
HGB O3   O3   O  0 1 N Y N ?      ?      ?      0.012  -0.000 3.542  O3   HGB 10 
HGB C2   C2   C  0 1 Y N N -0.273 12.372 28.661 -0.034 0.000  -3.277 C2   HGB 11 
HGB HC3  HC3  H  0 1 N N N -0.921 9.985  28.719 -2.177 0.001  -3.097 HC3  HGB 12 
HGB HC5  HC5  H  0 1 N N N -1.499 9.511  27.220 -2.149 0.001  -0.638 HC5  HGB 13 
HGB HC6  HC6  H  0 1 N N N -0.617 13.776 26.114 2.117  0.003  -0.667 HC6  HGB 14 
HGB HC4  HC4  H  0 1 N N N -0.037 14.253 27.614 2.111  -0.001 -3.127 HC4  HGB 15 
HGB HO11 1HO1 H  0 0 N N N 0.902  14.176 30.900 1.111  -0.001 -6.403 HO11 HGB 16 
HGB HO31 1HO3 H  0 0 N Y N ?      ?      ?      0.940  -0.001 3.815  HO31 HGB 17 
# 
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 
HGB C1 O1   SING N N 1  
HGB C1 O2   DOUB N N 2  
HGB C1 C2   SING N N 3  
HGB C3 C5   DOUB Y N 4  
HGB C3 C2   SING Y N 5  
HGB C3 HC3  SING N N 6  
HGB C5 C7   SING Y N 7  
HGB C5 HC5  SING N N 8  
HGB C7 HG   SING N N 9  
HGB C7 C6   DOUB Y N 10 
HGB HG O3   SING N N 11 
HGB C6 C4   SING Y N 12 
HGB C6 HC6  SING N N 13 
HGB C4 C2   DOUB Y N 14 
HGB C4 HC4  SING N N 15 
HGB O1 HO11 SING N N 16 
HGB O3 HO31 SING N N 17 
# 
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 
HGB SMILES           ACDLabs              10.04 "O=C(O)c1ccc([Hg]O)cc1"                                                      
HGB SMILES_CANONICAL CACTVS               3.341 "O[Hg]c1ccc(cc1)C(O)=O"                                                      
HGB SMILES           CACTVS               3.341 "O[Hg]c1ccc(cc1)C(O)=O"                                                      
HGB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)O)[Hg]O"                                                      
HGB SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)O)[Hg]O"                                                      
HGB InChI            InChI                1.03  "InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/p-1" 
HGB InChIKey         InChI                1.03  WMHRYLDWLOGHSG-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 
HGB "SYSTEMATIC NAME" ACDLabs              10.04 "(4-carboxyphenyl)(hydroxy)mercury" 
HGB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4-carboxyphenyl)-hydroxy-mercury" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HGB "Create component"  1999-09-28 RCSB 
HGB "Modify descriptor" 2011-06-04 RCSB 
# 
