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" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-13 
_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                        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        Corina 
_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 
# 
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 
BE7 C1  C1  C  0 1 N N N 30.285 21.056 14.560 4.972  -0.046 -0.002 C1  BE7 1  
BE7 C2  C2  C  0 1 Y N N 28.883 20.605 14.158 3.495  -0.035 -0.001 C2  BE7 2  
BE7 C3  C3  C  0 1 Y N N 28.596 20.264 12.836 2.785  -1.237 -0.001 C3  BE7 3  
BE7 C4  C4  C  0 1 Y N N 27.280 19.846 12.482 1.405  -1.219 -0.000 C4  BE7 4  
BE7 C5  C5  C  0 1 Y N N 26.277 19.771 13.443 0.726  -0.014 -0.000 C5  BE7 5  
BE7 C6  C6  C  0 1 Y N N 26.566 20.117 14.760 1.423  1.181  -0.001 C6  BE7 6  
BE7 O9  O9  O  0 1 N N N 30.431 21.355 15.844 5.655  1.115  -0.002 O9  BE7 7  
BE7 O8  O8  O  0 1 N N N 31.238 21.153 13.796 5.572  -1.102 0.003  O8  BE7 8  
BE7 C7  C7  C  0 1 Y N N 27.866 20.533 15.123 2.803  1.178  0.005  C7  BE7 9  
BE7 HG  HG  HG 0 0 N N N 24.377 19.057 12.391 -1.374 0.002  -0.000 HG  BE7 10 
BE7 CL1 CL1 CL 0 0 N N N ?      ?      ?      -3.684 0.020  0.000  CL1 BE7 11 
BE7 H3  H3  H  0 1 N N N 29.369 20.317 12.083 3.314  -2.178 -0.001 H3  BE7 12 
BE7 H4  H4  H  0 1 N N N 27.059 19.585 11.458 0.854  -2.148 -0.000 H4  BE7 13 
BE7 H6  H6  H  0 1 N N N 25.790 20.067 15.510 0.887  2.118  -0.001 H6  BE7 14 
BE7 HO9 HO9 H  0 1 N N N 31.327 21.625 16.007 6.620  1.058  -0.003 HO9 BE7 15 
BE7 H7  H7  H  0 1 N N N 28.079 20.797 16.148 3.346  2.111  0.009  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 
BE7 C1 C2  SING N N 1  
BE7 C1 O9  SING N N 2  
BE7 C1 O8  DOUB N N 3  
BE7 C2 C3  SING Y N 4  
BE7 C2 C7  DOUB Y N 5  
BE7 C3 C4  DOUB Y N 6  
BE7 C3 H3  SING N N 7  
BE7 C4 C5  SING Y N 8  
BE7 C4 H4  SING N N 9  
BE7 C5 C6  DOUB Y N 10 
BE7 C5 HG  SING N N 11 
BE7 C6 C7  SING Y N 12 
BE7 C6 H6  SING N N 13 
BE7 O9 HO9 SING N N 14 
BE7 C7 H7  SING N N 15 
BE7 HG CL1 SING N N 16 
# 
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 InChI            InChI                1.02b InChI=1/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1/fC7H5O2.Cl.Hg/h8H;1h;/q;-1;m/rC7H5ClHgO2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4H,(H,10,11)/f/h10H 
BE7 InChIKey         InChI                1.02b YFZOUMNUDGGHIW-GXGKDWCFCD                                                                                                                                           
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                                                                                                                                              
# 
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 
# 
