data_PMB
# 
_chem_comp.id                                    PMB 
_chem_comp.name                                  "PARA-MERCURY-BENZENESULFONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 Hg O3 S" 
_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                        357.757 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PMB 
_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        1XZC 
_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 
PMB C1  C1  C  0 1 Y N N -6.407 40.834 26.642 0.000  0.057  2.562  C1  PMB 1  
PMB C2  C2  C  0 1 Y N N -5.144 41.395 26.640 -1.197 0.049  1.871  C2  PMB 2  
PMB C3  C3  C  0 1 Y N N -4.971 42.745 26.428 -1.197 0.030  0.489  C3  PMB 3  
PMB C4  C4  C  0 1 Y N N -6.075 43.537 26.202 0.000  0.019  -0.201 C4  PMB 4  
PMB C5  C5  C  0 1 Y N N -7.347 42.990 26.214 1.197  0.028  0.489  C5  PMB 5  
PMB C6  C6  C  0 1 Y N N -7.516 41.631 26.429 1.197  0.051  1.871  C6  PMB 6  
PMB S1  S1  S  0 1 N N N -6.592 39.084 26.920 0.000  0.081  4.324  S1  PMB 7  
PMB O1  O1  O  0 1 N N N -7.044 38.945 28.300 -1.261 0.613  4.703  O1  PMB 8  
PMB O2  O2  O  0 1 N N N -5.279 38.486 26.670 1.263  0.610  4.703  O2  PMB 9  
PMB O3  O3  O  0 1 N N N -7.586 38.631 25.953 -0.001 -1.364 4.799  O3  PMB 10 
PMB HG  HG  HG 0 0 N N N -5.637 45.305 25.913 0.000  -0.010 -2.301 HG  PMB 11 
PMB H2  H2  H  0 1 N N N -4.261 40.756 26.810 -2.132 0.057  2.411  H2  PMB 12 
PMB H3  H3  H  0 1 N N N -3.960 43.186 26.439 -2.132 0.023  -0.050 H3  PMB 13 
PMB H5  H5  H  0 1 N N N -8.225 43.636 26.052 2.132  0.020  -0.050 H5  PMB 14 
PMB H6  H6  H  0 1 N N N -8.525 41.187 26.430 2.132  0.058  2.411  H6  PMB 15 
PMB HO3 HO3 H  0 1 N N N -7.684 37.697 26.101 -0.001 -1.341 5.766  HO3 PMB 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 
PMB C1 C2  DOUB Y N 1  
PMB C1 C6  SING Y N 2  
PMB C1 S1  SING N N 3  
PMB C2 C3  SING Y N 4  
PMB C2 H2  SING N N 5  
PMB C3 C4  DOUB Y N 6  
PMB C3 H3  SING N N 7  
PMB C4 C5  SING Y N 8  
PMB C4 HG  SING N N 9  
PMB C5 C6  DOUB Y N 10 
PMB C5 H5  SING N N 11 
PMB C6 H6  SING N N 12 
PMB S1 O1  DOUB N N 13 
PMB S1 O2  DOUB N N 14 
PMB S1 O3  SING N N 15 
PMB O3 HO3 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 
PMB SMILES           ACDLabs              10.04 [Hg]c1ccc(cc1)S(=O)(=O)O                                                                                                         
PMB InChI            InChI                1.02b InChI=1/C6H5O3S.Hg/c7-10(8,9)6-4-2-1-3-5-6;/h2-5H,(H,7,8,9);/f/h7H;/rC6H5HgO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)/f/h8H 
PMB InChIKey         InChI                1.02b KQAOIKIZSJJTII-QWOGGWJNCL                                                                                                        
PMB SMILES_CANONICAL CACTVS               3.341 O[S](=O)(=O)c1ccc([Hg])cc1                                                                                                       
PMB SMILES           CACTVS               3.341 O[S](=O)(=O)c1ccc([Hg])cc1                                                                                                       
PMB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1S(=O)(=O)O)[Hg]                                                                                                         
PMB SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1S(=O)(=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 
PMB "SYSTEMATIC NAME" ACDLabs              10.04 (4-sulfophenyl)mercury 
PMB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4-sulfophenyl)mercury 
# 
