data_MBO
# 
_chem_comp.id                                    MBO 
_chem_comp.name                                  "MERCURIBENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 Hg O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        321.703 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MBO 
_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        1DR6 
_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 
MBO HG  HG  HG 0 0 N N N 29.166 -0.783 1.994  0.007  -0.000 -1.780 HG  MBO 1  
MBO CE1 CE1 C  0 1 Y N N 30.694 -2.090 1.524  -0.012 -0.000 0.319  CE1 MBO 2  
MBO CE2 CE2 C  0 1 Y N N 30.530 -3.064 0.536  -1.218 0.000  0.997  CE2 MBO 3  
MBO CE3 CE3 C  0 1 Y N N 31.538 -3.952 0.228  -1.238 0.000  2.376  CE3 MBO 4  
MBO CE4 CE4 C  0 1 Y N N 32.749 -3.875 0.927  -0.037 -0.000 3.089  CE4 MBO 5  
MBO CE5 CE5 C  0 1 Y N N 32.933 -2.903 1.929  1.176  0.004  2.398  CE5 MBO 6  
MBO CE6 CE6 C  0 1 Y N N 31.903 -2.011 2.215  1.181  -0.000 1.019  CE6 MBO 7  
MBO CZ  CZ  C  0 1 N N N 33.953 -4.775 0.771  -0.051 -0.000 4.566  CZ  MBO 8  
MBO OZ1 OZ1 O  0 1 N N N 33.872 -5.716 -0.246 -1.108 0.000  5.163  OZ1 MBO 9  
MBO OZ2 OZ2 O  0 1 N N N 35.022 -4.678 1.415  1.109  -0.001 5.250  OZ2 MBO 10 
MBO HE2 HE2 H  0 1 N N N 29.577 -3.133 -0.016 -2.146 0.001  0.445  HE2 MBO 11 
MBO HE3 HE3 H  0 1 N N N 31.379 -4.707 -0.560 -2.181 0.000  2.904  HE3 MBO 12 
MBO HE5 HE5 H  0 1 N N N 33.881 -2.840 2.488  2.108  0.003  2.943  HE5 MBO 13 
MBO HE6 HE6 H  0 1 N N N 32.045 -1.240 2.990  2.119  -0.001 0.484  HE6 MBO 14 
MBO HZ2 HZ2 H  0 1 N N N 35.778 -5.243 1.316  1.100  -0.001 6.217  HZ2 MBO 15 
# 
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 
MBO HG  CE1 SING N N 1  
MBO CE1 CE2 SING Y N 2  
MBO CE1 CE6 DOUB Y N 3  
MBO CE2 CE3 DOUB Y N 4  
MBO CE2 HE2 SING N N 5  
MBO CE3 CE4 SING Y N 6  
MBO CE3 HE3 SING N N 7  
MBO CE4 CE5 DOUB Y N 8  
MBO CE4 CZ  SING N N 9  
MBO CE5 CE6 SING Y N 10 
MBO CE5 HE5 SING N N 11 
MBO CE6 HE6 SING N N 12 
MBO CZ  OZ1 DOUB N N 13 
MBO CZ  OZ2 SING N N 14 
MBO OZ2 HZ2 SING N N 15 
# 
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 
MBO SMILES           ACDLabs              10.04 [Hg]c1ccc(C(=O)O)cc1                                                                                                 
MBO InChI            InChI                1.02b InChI=1/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);/f/h8H;/rC7H5HgO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/f/h9H 
MBO InChIKey         InChI                1.02b FVFZSVRSDNUCGG-WRUZKOAJCA                                                                                            
MBO SMILES_CANONICAL CACTVS               3.341 OC(=O)c1ccc([Hg])cc1                                                                                                 
MBO SMILES           CACTVS               3.341 OC(=O)c1ccc([Hg])cc1                                                                                                 
MBO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)O)[Hg]                                                                                                 
MBO SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)O)[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 
MBO "SYSTEMATIC NAME" ACDLabs              10.04 (4-carboxyphenyl)mercury 
MBO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4-carboxyphenyl)mercury 
# 
