data_PHG # _chem_comp.id PHG _chem_comp.name PHENYLMERCURY _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 Hg" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-09-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 277.694 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PHG _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 1CZS _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 PHG C1 C1 C 0 1 Y N N -7.849 27.998 -20.162 0.000 -0.001 3.888 C1 PHG 1 PHG C2 C2 C 0 1 Y N N -7.482 29.192 -19.526 1.197 0.000 3.197 C2 PHG 2 PHG C3 C3 C 0 1 Y N N -6.447 29.240 -18.585 1.197 0.000 1.815 C3 PHG 3 PHG C4 C4 C 0 1 Y N N -5.764 28.062 -18.279 0.000 -0.000 1.124 C4 PHG 4 PHG C5 C5 C 0 1 Y N N -6.122 26.850 -18.913 -1.197 0.003 1.815 C5 PHG 5 PHG C6 C6 C 0 1 Y N N -7.172 26.811 -19.859 -1.197 -0.001 3.197 C6 PHG 6 PHG HG HG HG 0 0 N N N -4.414 28.349 -16.993 0.000 -0.000 -0.975 HG PHG 7 PHG H1 H1 H 0 1 N N N -8.669 27.992 -20.899 0.000 -0.002 4.968 H1 PHG 8 PHG H2 H2 H 0 1 N N N -8.023 30.120 -19.773 2.132 0.000 3.737 H2 PHG 9 PHG H3 H3 H 0 1 N N N -6.174 30.189 -18.093 2.132 0.001 1.275 H3 PHG 10 PHG H5 H5 H 0 1 N N N -5.575 25.924 -18.666 -2.132 0.002 1.275 H5 PHG 11 PHG H6 H6 H 0 1 N N N -7.459 25.867 -20.353 -2.132 -0.003 3.737 H6 PHG 12 # 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 PHG C1 C2 DOUB Y N 1 PHG C1 C6 SING Y N 2 PHG C1 H1 SING N N 3 PHG C2 C3 SING Y N 4 PHG C2 H2 SING N N 5 PHG C3 C4 DOUB Y N 6 PHG C3 H3 SING N N 7 PHG C4 C5 SING Y N 8 PHG C4 HG SING N N 9 PHG C5 C6 DOUB Y N 10 PHG C5 H5 SING N N 11 PHG C6 H6 SING N N 12 # 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 PHG SMILES ACDLabs 10.04 "[Hg]c1ccccc1" PHG SMILES_CANONICAL CACTVS 3.341 "[Hg]c1ccccc1" PHG SMILES CACTVS 3.341 "[Hg]c1ccccc1" PHG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[Hg]" PHG SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[Hg]" PHG InChI InChI 1.03 InChI=1S/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H; PHG InChIKey InChI 1.03 DCNLOVYDMCVNRZ-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 PHG "SYSTEMATIC NAME" ACDLabs 10.04 phenylmercury PHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 phenylmercury # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PHG "Create component" 1999-09-09 EBI PHG "Modify descriptor" 2011-06-04 RCSB #