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- ChemComp-TGG: GAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE -

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Basic information

EntryDatabase: PDB chemical components / ID: TGG
NameName: gamma-glutamyl-S-(1,2-dicarboxyethyl)cysteinylglycine

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Chemical information

Composition
Formula: C14H21N3O10S / Number of atoms: 49 / Formula weight: 423.396 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: TGG
History
Create componentSep 8, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(SCC(NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)CC(=O)O
CACTVS 3.341N[CH](CCC(=O)N[CH](CS[CH](CC(O)=O)C(O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)NC(CSC(CC(=O)O)C(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C14H21N3O10S/c15-6(13(24)25)1-2-9(18)17-7(12(23)16-4-11(21)22)5-28-8(14(26)27)3-10(19)20/h6-8H,1-5,15H2,(H,16,23)(H,17,18)(H,19,20)(H,21,22)(H,24,25)(H,26,27)/t6-,7-,8+/m0/s1

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InChIKey

InChI 1.03PWCIUOASSAHGHI-BIIVOSGPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04L-gamma-glutamyl-S-[(1R)-1,2-dicarboxyethyl]-L-cysteinylglycine
OpenEye OEToolkits 1.5.0(2R)-2-[(2R)-2-[[(4S)-4-amino-5-hydroxy-5-oxo-pentanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]sulfanylbutanedioic acid

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PDB entries

Showing all 3 items

PDB-2f2k:
Aldose reductase tertiary complex with NADPH and DEG

PDB-2v6k:
Structure of Maleyl Pyruvate Isomerase, a bacterial glutathione-s- transferase in Zeta class, in complex with substrate analogue dicarboxyethyl glutathione

PDB-4kae:
Crystal structure of Maleylacetoacetate isomerase from Anaeromyxobacter dehalogenans 2CP-1, TARGET EFI-507175, with bound dicarboxyethyl glutathione and citrate in the active site

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