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 ? _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2026-07-31 _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 MetalCoord _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 _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm Y # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 N N N N N N 29.166 -0.783 1.994 -4.342 0.748 -0.028 HG MBO 1 MBO CE1 CE1 C -1 1 Y N N N N N 30.694 -2.090 1.524 -2.316 0.379 -0.074 CE1 MBO 2 MBO CE2 CE2 C 0 1 Y N N N N N 30.530 -3.064 0.536 -1.414 1.422 -0.013 CE2 MBO 3 MBO CE3 CE3 C 0 1 Y N N N N N 31.538 -3.952 0.228 -0.066 1.175 -0.043 CE3 MBO 4 MBO CE4 CE4 C 0 1 Y N N N N N 32.749 -3.875 0.927 0.434 -0.122 -0.137 CE4 MBO 5 MBO CE5 CE5 C 0 1 Y N N N N N 32.933 -2.903 1.929 -0.494 -1.157 -0.198 CE5 MBO 6 MBO CE6 CE6 C 0 1 Y N N N N N 31.903 -2.011 2.215 -1.842 -0.914 -0.167 CE6 MBO 7 MBO CZ CZ C 0 1 N N N N N N 33.953 -4.775 0.771 1.928 -0.425 -0.173 CZ MBO 8 MBO OZ1 OZ1 O 0 1 N N N N N N 33.872 -5.716 -0.246 2.363 -1.566 -0.255 OZ1 MBO 9 MBO OZ2 OZ2 O 0 1 N N N N N N 35.022 -4.678 1.415 2.729 0.622 -0.110 OZ2 MBO 10 MBO HE2 HE2 H 0 1 N N N N N N 29.577 -3.133 -0.016 -1.720 2.311 0.051 HE2 MBO 11 MBO HE3 HE3 H 0 1 N N N N N N 31.379 -4.707 -0.560 0.525 1.911 0.001 HE3 MBO 12 MBO HE5 HE5 H 0 1 N N N N N N 33.881 -2.840 2.488 -0.200 -2.054 -0.262 HE5 MBO 13 MBO HE6 HE6 H 0 1 N N N N N N 32.045 -1.240 2.990 -2.444 -1.637 -0.210 HE6 MBO 14 MBO HZ2 HZ2 H 0 1 N N N N N N 35.778 -5.243 1.316 3.579 0.394 -0.134 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag MBO HG CE1 SING N N 1 Y N MBO CE1 CE2 SING Y N 2 N N MBO CE1 CE6 DOUB Y N 3 N N MBO CE2 CE3 DOUB Y N 4 N N MBO CE2 HE2 SING N N 5 N N MBO CE3 CE4 SING Y N 6 N N MBO CE3 HE3 SING N N 7 N N MBO CE4 CE5 DOUB Y N 8 N N MBO CE4 CZ SING N N 9 N N MBO CE5 CE6 SING Y N 10 N N MBO CE5 HE5 SING N N 11 N N MBO CE6 HE6 SING N N 12 N N MBO CZ OZ1 DOUB N N 13 N N MBO CZ OZ2 SING N N 14 N N MBO OZ2 HZ2 SING N N 15 N N # 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 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]" MBO InChI InChI 1.03 "InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);" MBO InChIKey InChI 1.03 FVFZSVRSDNUCGG-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 MBO HG 2 linear linear LIN FindGeo 1LUG 1 MBO HG 2 linear linear LIN MetalCoord 4FU5 2 MBO HG 3 "square plane with a vacancy" "t shape" SPV FindGeo 4FPT 2 MBO HG 3 t-shape "t shape" TSH MetalCoord 4Q78 # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 MBO HG "@LIN{Hg,C,S}" MetalCoord 4FU5 2 2 MBO HG "@TSH{Hg,C,S,O}" MetalCoord 4Q78 3 2 MBO HG "@TSH{Hg,C,S,N}" MetalCoord 1DR6 # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession _pdbx_chem_comp_pcm.position 1 MBO ASN None "Metal coordination" "Any position" HG OD1 ? ? "Amino-acid side chain" 2 MBO CYS None "Metal coordination" "Any position" HG SG ? ? "Amino-acid side chain" 3 MBO CYS None "Metal coordination" "Any position" HG O ? ? "Amino-acid backbone" 4 MBO GLN None "Metal coordination" "Any position" HG O ? ? "Amino-acid backbone" 5 MBO GLU None "Metal coordination" "Any position" HG O ? ? "Amino-acid backbone" 6 MBO GLU None "Metal coordination" "Any position" HG OE2 ? ? "Amino-acid side chain" 7 MBO GLU None "Metal coordination" "Any position" HG OE1 ? ? "Amino-acid side chain" 8 MBO HIS None "Metal coordination" "Any position" HG ND1 ? ? "Amino-acid side chain" 9 MBO LEU None "Metal coordination" "Any position" HG O ? ? "Amino-acid backbone" 10 MBO SER None "Metal coordination" "Any position" HG OG ? ? "Amino-acid side chain" 11 MBO THR None "Metal coordination" "Any position" HG O ? ? "Amino-acid backbone" 12 MBO TYR None "Metal coordination" "Any position" HG O ? ? "Amino-acid backbone" 13 MBO VAL None "Metal coordination" "Any position" HG O ? ? "Amino-acid backbone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MBO "Create component" 1999-07-08 EBI MBO "Modify descriptor" 2011-06-04 RCSB MBO "Other modification" 2026-07-17 RCSB MBO "Other modification" 2026-07-31 RCSB #