data_EMT
# 
_chem_comp.id                                    EMT 
_chem_comp.name                                  "2-(ETHYLMERCURI-THIO)-BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 Hg O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-11-26 
_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                        382.830 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EMT 
_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        1KDG 
_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 
EMT SD  SD  S  0 1 N N N 1.997 0.877  13.728 0.535  -0.059 -1.577 SD  EMT 1  
EMT HG  HG  HG 0 0 N N N 1.228 3.040  14.200 -1.219 -0.093 -0.014 HG  EMT 2  
EMT C1  C1  C  0 1 N N N ?     ?      ?      -2.786 -0.124 1.384  C1  EMT 3  
EMT C2  C2  C  0 1 N N N ?     ?      ?      -4.080 0.337  0.709  C2  EMT 4  
EMT CE1 CE1 C  0 1 Y N N 3.739 1.007  13.590 1.862  -0.618 -0.561 CE1 EMT 5  
EMT CD1 CD1 C  0 1 Y N N 4.506 0.366  14.562 2.141  -1.976 -0.460 CD1 EMT 6  
EMT CG1 CG1 C  0 1 Y N N 5.909 0.460  14.371 3.180  -2.410 0.336  CG1 EMT 7  
EMT CD2 CD2 C  0 1 Y N N 6.464 1.211  13.348 3.953  -1.501 1.041  CD2 EMT 8  
EMT CE2 CE2 C  0 1 Y N N 5.726 1.849  12.420 3.693  -0.151 0.955  CE2 EMT 9  
EMT CZ  CZ  C  0 1 Y N N 4.375 1.790  12.540 2.647  0.307  0.148  CZ  EMT 10 
EMT CG  CG  C  0 1 N N N 3.585 2.467  11.562 2.367  1.749  0.045  CG  EMT 11 
EMT OD2 OD2 O  0 1 N N N 3.757 2.662  10.534 3.124  2.633  0.727  OD2 EMT 12 
EMT OD1 OD1 O  0 1 N N N 2.594 2.922  11.642 1.455  2.143  -0.654 OD1 EMT 13 
EMT H11 H11 H  0 1 N N N ?     ?      ?      -2.916 -1.138 1.763  H11 EMT 14 
EMT H12 H12 H  0 1 N N N ?     ?      ?      -2.549 0.546  2.210  H12 EMT 15 
EMT H21 H21 H  0 1 N N N ?     ?      ?      -4.894 0.321  1.434  H21 EMT 16 
EMT H22 H22 H  0 1 N N N ?     ?      ?      -3.951 1.351  0.330  H22 EMT 17 
EMT H23 H23 H  0 1 N N N ?     ?      ?      -4.317 -0.333 -0.118 H23 EMT 18 
EMT HD1 HD1 H  0 1 N N N 4.066 -0.161 15.396 1.543  -2.691 -1.005 HD1 EMT 19 
EMT HG1 HG1 H  0 1 N N N 6.565 -0.071 15.045 3.392  -3.467 0.412  HG1 EMT 20 
EMT HD2 HD2 H  0 1 N N N 7.540 1.288  13.292 4.764  -1.852 1.662  HD2 EMT 21 
EMT HE2 HE2 H  0 1 N N N 6.192 2.389  11.609 4.298  0.553  1.506  HE2 EMT 22 
EMT HO  HO  H  0 1 N N N 3.009 3.120  10.169 2.902  3.569  0.628  HO  EMT 23 
# 
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 
EMT SD  HG  SING N N 1  
EMT SD  CE1 SING N N 2  
EMT HG  C1  SING N N 3  
EMT C1  C2  SING N N 4  
EMT C1  H11 SING N N 5  
EMT C1  H12 SING N N 6  
EMT C2  H21 SING N N 7  
EMT C2  H22 SING N N 8  
EMT C2  H23 SING N N 9  
EMT CE1 CD1 DOUB Y N 10 
EMT CE1 CZ  SING Y N 11 
EMT CD1 CG1 SING Y N 12 
EMT CD1 HD1 SING N N 13 
EMT CG1 CD2 DOUB Y N 14 
EMT CG1 HG1 SING N N 15 
EMT CD2 CE2 SING Y N 16 
EMT CD2 HD2 SING N N 17 
EMT CE2 CZ  DOUB Y N 18 
EMT CE2 HE2 SING N N 19 
EMT CZ  CG  SING N N 20 
EMT CG  OD2 SING N N 21 
EMT CG  OD1 DOUB N N 22 
EMT OD2 HO  SING N N 23 
# 
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 
EMT SMILES           ACDLabs              10.04 O=C(O)c1ccccc1S[Hg]CC                                                                                                                                                                                  
EMT InChI            InChI                1.02b InChI=1/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1/fC7H5O2S.C2H5.Hg/h10h,8H;;/q-1;;m/rC9H10HgO2S/c1-2-10-13-8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)/f/h11H 
EMT InChIKey         InChI                1.02b HXQVQGWHFRNKMS-HVPNNXSJCZ                                                                                                                                                                              
EMT SMILES_CANONICAL CACTVS               3.341 CC[Hg]Sc1ccccc1C(O)=O                                                                                                                                                                                  
EMT SMILES           CACTVS               3.341 CC[Hg]Sc1ccccc1C(O)=O                                                                                                                                                                                  
EMT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[Hg]Sc1ccccc1C(=O)O                                                                                                                                                                                  
EMT SMILES           "OpenEye OEToolkits" 1.5.0 CC[Hg]Sc1ccccc1C(=O)O                                                                                                                                                                                  
# 
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 
EMT "SYSTEMATIC NAME" ACDLabs              10.04 ethyl[2-(sulfanyl-kappaS)benzoato]mercury 
EMT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2-carboxyphenyl)sulfanyl-ethyl-mercury   
# 
