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- ChemComp-GEM: (2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: GEM
NameName: (2-guanidinoethylmercapto)succinic acid
Synonyms: 2-GUANIDINOETHYLTHIO)SUCCINIC ACID; GUANIDINOETHYL MERCAPTOSUCCINIC ACID; GEMSA

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Chemical information

Composition
Formula: C7H13N3O4S / Number of atoms: 28 / Formula weight: 235.261 / Formal charge: 0
Others

1h8l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GEM / Model coordinates PDB-ID: 1H8L
History
Create componentFeb 12, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)C(SCCNC(=[N@H])N)CC(=O)O
CACTVS 3.341NC(=N)NCCS[CH](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CSC(CC(=O)O)C(=O)O)NC(=N)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)NCCS[C@@H](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CS[C@@H](CC(=O)O)C(=O)O)NC(=N)N

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03VKVCLXDFOQQABP-BYPYZUCNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-[(2-carbamimidamidoethyl)sulfanyl]butanedioic acid
OpenEye OEToolkits 1.5.0(2S)-2-(2-carbamimidamidoethylsulfanyl)butanedioic acid

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PDB entries

Showing all 5 items

PDB-1h8l:
Duck Carboxypeptidase D Domain II in complex with GEMSA

PDB-3d67:
Crystal structure of Thrombin-Activatable Fibrinolysis Inhibitor (TAFI) in complex with 2-guanidino-ethyl-mercaptosuccinic acid (GEMSA)

PDB-3mn8:
Structure of Drosophila melanogaster carboxypeptidase D isoform 1B short

PDB-3v7z:
Carboxypeptidase T with GEMSA

PDB-4a39:
Metallo-carboxypeptidase from Pseudomonas Aeruginosa in complex with (2-guanidinoethylmercapto)succinic acid

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