data_GEM # _chem_comp.id GEM _chem_comp.name "(2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-GUANIDINOETHYLTHIO)SUCCINIC ACID; GUANIDINOETHYL MERCAPTOSUCCINIC ACID; GEMSA" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-02-12 _chem_comp.pdbx_modified_date 2020-06-17 _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 235.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GEM _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 1H8L _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 GEM C8 C8 C 0 1 N N S 7.010 32.256 20.766 -0.546 0.368 -1.805 C8 GEM 1 GEM S7 S7 S 0 1 N N N 7.536 33.222 19.333 0.462 -0.445 -0.537 S7 GEM 2 GEM C6 C6 C 0 1 N N N 9.318 33.225 19.550 -0.240 0.307 0.955 C6 GEM 3 GEM C5 C5 C 0 1 N N N 9.974 32.223 18.611 0.475 -0.243 2.190 C5 GEM 4 GEM N3 N3 N 0 1 N N N 10.142 30.916 19.230 -0.092 0.364 3.396 N3 GEM 5 GEM C1 C1 C 0 1 N N N 10.299 29.781 18.556 0.395 0.019 4.634 C1 GEM 6 GEM N4 N4 N 0 1 N N N 10.299 29.775 17.232 -0.137 0.590 5.766 N4 GEM 7 GEM N2 N2 N 0 1 N N N 10.484 28.650 19.214 1.362 -0.847 4.736 N2 GEM 8 GEM C9 C9 C 0 1 N N N 5.525 31.902 20.656 -1.999 0.038 -1.579 C9 GEM 9 GEM O14 O14 O 0 1 N N N 4.987 31.771 19.546 -2.410 -1.238 -1.609 O14 GEM 10 GEM O15 O15 O 0 1 N N N 4.889 31.788 21.714 -2.795 0.924 -1.372 O15 GEM 11 GEM C10 C10 C 0 1 N N N 7.294 32.938 22.123 -0.121 -0.124 -3.190 C10 GEM 12 GEM C11 C11 C 0 1 N N N 6.348 34.076 22.423 1.331 0.205 -3.416 C11 GEM 13 GEM O12 O12 O 0 1 N N N 6.852 35.111 22.866 1.962 0.776 -2.558 O12 GEM 14 GEM O13 O13 O 0 1 N N N 5.110 33.924 22.349 1.925 -0.135 -4.571 O13 GEM 15 GEM HC8 8HC H 0 1 N N N 7.582 31.299 20.749 -0.405 1.447 -1.745 HC8 GEM 16 GEM HC61 1HC6 H 0 0 N N N 9.606 33.046 20.612 -1.302 0.071 1.016 HC61 GEM 17 GEM HC62 2HC6 H 0 0 N N N 9.748 34.247 19.430 -0.110 1.388 0.913 HC62 GEM 18 GEM HC51 1HC5 H 0 0 N N N 10.943 32.612 18.220 1.537 -0.007 2.130 HC51 GEM 19 GEM HC52 2HC5 H 0 0 N N N 9.414 32.145 17.650 0.345 -1.325 2.233 HC52 GEM 20 GEM HN3 3HN H 0 1 N N N 10.139 30.868 20.249 -0.812 1.009 3.320 HN3 GEM 21 GEM HN41 1HN4 H 0 0 N N N 10.429 28.833 16.673 0.206 0.347 6.640 HN41 GEM 22 GEM HN42 2HN4 H 0 0 N N N 10.145 30.719 16.683 -0.855 1.239 5.690 HN42 GEM 23 GEM HN21 1HN2 H 0 0 N N N 9.799 28.089 18.706 1.738 -1.250 3.937 HN21 GEM 24 GEM HO41 1HO4 H 0 0 N N N 4.065 31.551 19.477 -3.342 -1.450 -1.464 HO41 GEM 25 GEM H101 1H10 H 0 0 N N N 8.355 33.276 22.184 -0.262 -1.203 -3.250 H101 GEM 26 GEM H102 2H10 H 0 0 N N N 7.293 32.191 22.951 -0.727 0.364 -3.952 H102 GEM 27 GEM HO31 1HO3 H 0 0 N N N 4.514 34.640 22.537 2.857 0.076 -4.716 HO31 GEM 28 # # 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 GEM C8 S7 SING N N 1 GEM C8 C9 SING N N 2 GEM C8 C10 SING N N 3 GEM C8 HC8 SING N N 4 GEM S7 C6 SING N N 5 GEM C6 C5 SING N N 6 GEM C6 HC61 SING N N 7 GEM C6 HC62 SING N N 8 GEM C5 N3 SING N N 9 GEM C5 HC51 SING N N 10 GEM C5 HC52 SING N N 11 GEM N3 C1 SING N N 12 GEM N3 HN3 SING N N 13 GEM C1 N4 SING N N 14 GEM C1 N2 DOUB N N 15 GEM N4 HN41 SING N N 16 GEM N4 HN42 SING N N 17 GEM N2 HN21 SING N N 18 GEM C9 O14 SING N N 19 GEM C9 O15 DOUB N N 20 GEM O14 HO41 SING N N 21 GEM C10 C11 SING N N 22 GEM C10 H101 SING N N 23 GEM C10 H102 SING N N 24 GEM C11 O12 DOUB N N 25 GEM C11 O13 SING N N 26 GEM O13 HO31 SING N N 27 # # 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 GEM SMILES ACDLabs 10.04 "O=C(O)C(SCCNC(=[N@H])N)CC(=O)O" GEM SMILES_CANONICAL CACTVS 3.341 "NC(=N)NCCS[C@@H](CC(O)=O)C(O)=O" GEM SMILES CACTVS 3.341 "NC(=N)NCCS[CH](CC(O)=O)C(O)=O" GEM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CS[C@@H](CC(=O)O)C(=O)O)NC(=N)N" GEM SMILES "OpenEye OEToolkits" 1.5.0 "C(CSC(CC(=O)O)C(=O)O)NC(=N)N" GEM InChI InChI 1.03 "InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1" GEM InChIKey InChI 1.03 VKVCLXDFOQQABP-BYPYZUCNSA-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 GEM "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-[(2-carbamimidamidoethyl)sulfanyl]butanedioic acid" GEM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(2-carbamimidamidoethylsulfanyl)butanedioic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GEM "Create component" 2001-02-12 RCSB GEM "Modify descriptor" 2011-06-04 RCSB GEM "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 GEM "2-GUANIDINOETHYLTHIO)SUCCINIC ACID" ? ? 2 GEM "GUANIDINOETHYL MERCAPTOSUCCINIC ACID" ? ? 3 GEM GEMSA ? ? ##