data_AMS # _chem_comp.id AMS _chem_comp.name 3-MERCURI-4-AMINOBENZENESULFONAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 Hg N2 O2 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 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 371.787 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AMS _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 3CA2 _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 AMS C1 C1 C 0 1 Y N N -5.535 2.332 15.311 -0.409 -0.058 -2.318 C1 AMS 1 AMS C2 C2 C 0 1 Y N N -4.678 1.832 14.227 0.206 -0.052 -1.080 C2 AMS 2 AMS C3 C3 C 0 1 Y N N -4.302 2.725 13.128 -0.555 -0.007 0.070 C3 AMS 3 AMS C4 C4 C 0 1 Y N N -4.754 4.123 13.152 -1.941 0.021 -0.016 C4 AMS 4 AMS C5 C5 C 0 1 Y N N -5.593 4.597 14.244 -2.556 0.015 -1.261 C5 AMS 5 AMS C6 C6 C 0 1 Y N N -5.975 3.700 15.317 -1.789 -0.023 -2.408 C6 AMS 6 AMS HG HG HG 0 0 N N N -3.131 2.028 11.984 0.380 0.001 1.950 HG AMS 7 AMS S1 S1 S 0 1 N N N -6.006 1.183 16.618 0.566 -0.110 -3.785 S1 AMS 8 AMS O1 O1 O 0 1 N N N -7.408 1.043 16.946 1.817 -0.661 -3.397 O1 AMS 9 AMS O2 O2 O 0 1 N N N -5.483 1.406 17.947 -0.284 -0.631 -4.796 O2 AMS 10 AMS N1 N1 N 0 1 N N N -5.667 -0.368 16.498 0.881 1.454 -4.225 N1 AMS 11 AMS N2 N2 N 0 1 N N N -4.379 4.983 12.182 -2.714 0.061 1.146 N2 AMS 12 AMS H2 H2 H 0 1 N N N -4.318 0.789 14.238 1.283 -0.079 -1.013 H2 AMS 13 AMS H5 H5 H 0 1 N N N -5.941 5.643 14.258 -3.633 0.041 -1.332 H5 AMS 14 AMS H6 H6 H 0 1 N N N -6.606 4.061 16.145 -2.266 -0.028 -3.377 H6 AMS 15 AMS HN11 1HN1 H 0 0 N N N -5.933 -1.018 17.237 1.411 1.638 -5.016 HN11 AMS 16 AMS HN12 2HN1 H 0 0 N N N -4.664 -0.463 16.336 0.536 2.187 -3.691 HN12 AMS 17 AMS HN21 1HN2 H 0 0 N N N -4.692 5.953 12.198 -2.284 0.065 2.015 HN21 AMS 18 AMS HN22 2HN2 H 0 0 N N N -4.636 4.579 11.281 -3.682 0.090 1.084 HN22 AMS 19 # 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 AMS C1 C2 DOUB Y N 1 AMS C1 C6 SING Y N 2 AMS C1 S1 SING N N 3 AMS C2 C3 SING Y N 4 AMS C2 H2 SING N N 5 AMS C3 C4 DOUB Y N 6 AMS C3 HG SING N N 7 AMS C4 C5 SING Y N 8 AMS C4 N2 SING N N 9 AMS C5 C6 DOUB Y N 10 AMS C5 H5 SING N N 11 AMS C6 H6 SING N N 12 AMS S1 O1 DOUB N N 13 AMS S1 O2 DOUB N N 14 AMS S1 N1 SING N N 15 AMS N1 HN11 SING N N 16 AMS N1 HN12 SING N N 17 AMS N2 HN21 SING N N 18 AMS N2 HN22 SING N N 19 # 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 AMS SMILES ACDLabs 10.04 "O=S(=O)(c1cc([Hg])c(N)cc1)N" AMS SMILES_CANONICAL CACTVS 3.341 "Nc1ccc(cc1[Hg])[S](N)(=O)=O" AMS SMILES CACTVS 3.341 "Nc1ccc(cc1[Hg])[S](N)(=O)=O" AMS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1S(=O)(=O)N)[Hg])N" AMS SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1S(=O)(=O)N)[Hg])N" AMS InChI InChI 1.03 "InChI=1S/C6H7N2O2S.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;/h1,3-4H,7H2,(H2,8,9,10);" AMS InChIKey InChI 1.03 KGGLGSZFQPTPPT-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 AMS "SYSTEMATIC NAME" ACDLabs 10.04 "(2-amino-5-sulfamoylphenyl)mercury" AMS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2-amino-5-sulfamoyl-phenyl)mercury" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AMS "Create component" 1999-07-08 RCSB AMS "Modify descriptor" 2011-06-04 RCSB #