data_BE7 # _chem_comp.id BE7 _chem_comp.name "(4-CARBOXYPHENYL)(CHLORO)MERCURY" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 Cl Hg O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "P-CHLOROMERCURIBENZOIC ACID;(4-carboxyphenyl)-chloranyl-mercury" _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2005-09-13 _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 357.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BE7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y _chem_comp.pdbx_comp_type "metal-containing ligand" # 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 BE7 C1 C1 C 0 1 N N N N N N 30.285 21.056 14.560 -2.269 -0.171 -0.746 C1 BE7 1 BE7 C2 C2 C 0 1 Y N N N N N 28.883 20.605 14.158 -0.822 0.129 -0.382 C2 BE7 2 BE7 C3 C3 C 0 1 Y N N N N N 28.596 20.264 12.836 -0.427 1.396 0.041 C3 BE7 3 BE7 C4 C4 C 0 1 Y N N N N N 27.280 19.846 12.482 0.875 1.668 0.369 C4 BE7 4 BE7 C5 C5 C -1 1 Y N N N N N 26.277 19.771 13.443 1.836 0.681 0.288 C5 BE7 5 BE7 C6 C6 C 0 1 Y N N N N N 26.566 20.117 14.760 1.468 -0.582 -0.128 C6 BE7 6 BE7 O9 O9 O -1 1 N N N N N N 30.431 21.355 15.844 -2.563 -1.328 -1.119 O9 BE7 7 BE7 O8 O8 O 0 1 N N N N N N 31.238 21.153 13.796 -3.110 0.750 -0.660 O8 BE7 8 BE7 C7 C7 C 0 1 Y N N N N N 27.866 20.533 15.123 0.164 -0.851 -0.456 C7 BE7 9 BE7 HG HG HG ? 0 N N N N N N 24.377 19.057 12.391 3.814 1.092 0.786 HG BE7 10 BE7 CL1 CL1 CL -1 0 N Y N N N N ? ? ? 6.019 1.549 1.342 CL1 BE7 11 BE7 H3 H3 H 0 1 N N N N N N 29.369 20.317 12.083 -1.061 2.095 0.107 H3 BE7 12 BE7 H4 H4 H 0 1 N N N N N N 27.059 19.585 11.458 1.110 2.536 0.651 H4 BE7 13 BE7 H6 H6 H 0 1 N N N N N N 25.790 20.067 15.510 2.111 -1.268 -0.189 H6 BE7 14 BE7 HO9 HO9 H 0 1 N N N N N N 31.327 21.625 16.007 6.505 1.000 0.025 HO9 BE7 15 BE7 H7 H7 H 0 1 N N N N N N 28.079 20.797 16.148 -0.055 -1.727 -0.737 H7 BE7 16 # 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 BE7 C1 C2 SING N N 1 N N BE7 C1 O9 SING N N 2 N N BE7 C1 O8 DOUB N N 3 N N BE7 C2 C3 SING Y N 4 N N BE7 C2 C7 DOUB Y N 5 N N BE7 C3 C4 DOUB Y N 6 N N BE7 C3 H3 SING N N 7 N N BE7 C4 C5 SING Y N 8 N N BE7 C4 H4 SING N N 9 N N BE7 C5 C6 DOUB Y N 10 N N BE7 C5 HG SING N N 11 Y N BE7 C6 C7 SING Y N 12 N N BE7 C6 H6 SING N N 13 N N BE7 O9 HO9 SING N N 14 N N BE7 C7 H7 SING N N 15 N N BE7 HG CL1 SING N N 16 Y 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 BE7 SMILES ACDLabs 10.04 "O=C(O)c1ccc([Hg]Cl)cc1" BE7 SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccc([Hg]Cl)cc1" BE7 SMILES CACTVS 3.341 "OC(=O)c1ccc([Hg]Cl)cc1" BE7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)O)[Hg]Cl" BE7 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)O)[Hg]Cl" BE7 InChI InChI 1.03 "InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1" BE7 InChIKey InChI 1.03 YFZOUMNUDGGHIW-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 BE7 "SYSTEMATIC NAME" ACDLabs 10.04 "(4-carboxyphenyl)(chloro)mercury" BE7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4-carboxyphenyl)-chloro-mercury" # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 BE7 "P-CHLOROMERCURIBENZOIC ACID" PDB ? 2 BE7 "(4-carboxyphenyl)-chloranyl-mercury" PDB ? # 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.position _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 1 BE7 CYS None "Covalent chemical modification" "Amino-acid side chain" "Any position" HG SG ? ? 2 BE7 GLN None "Metal coordination" "Amino-acid backbone" "Any position" HG O ? ? 3 BE7 GLU None "Metal coordination" "Amino-acid backbone" "Any position" HG O ? ? 4 BE7 GLU None "Metal coordination" "Amino-acid side chain" "Any position" HG OE2 ? ? 5 BE7 VAL None "Metal coordination" "Amino-acid backbone" "Any position" HG O ? ? # 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 BE7 HG 2 linear linear LIN FindGeo 6ROB 1 BE7 HG 2 linear linear LIN MetalCoord 6SBL 2 BE7 HG 3 t-shape "t shape" TSH MetalCoord 6ROE 2 BE7 HG 3 "square plane with a vacancy" "t shape" SPV FindGeo 6SBH # 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 BE7 HG "@LIN{Hg,C,S}" MetalCoord 6SBL 2 2 BE7 HG "@TSH{Hg,C,S,O}" MetalCoord 6ROE # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BE7 "Create component" 2005-09-13 RCSB BE7 "Modify descriptor" 2011-06-04 RCSB BE7 "Modify synonyms" 2021-03-01 PDBE BE7 "Other modification" 2024-02-21 PDBE BE7 "Modify PCM" 2024-09-27 PDBE BE7 "Other modification" 2026-07-17 RCSB BE7 "Other modification" 2026-07-31 RCSB #