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- ChemComp-GSO: L-GAMMA-GLUTAMYL-S-[(2S)-2-HYDROXY-2-PHENYLETHYL]-L-CYSTEINYLGLYCINE -

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Basic information

EntryDatabase: PDB chemical components / ID: GSO
NameName: L-gamma-glutamyl-S-[(2S)-2-hydroxy-2-phenylethyl]-L-cysteinylglycine

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Chemical information

Composition
Formula: C18H25N3O7S / Number of atoms: 54 / Formula weight: 427.472 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: GSO
History
Create componentOct 20, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCC(O)c1ccccc1
CACTVS 3.341N[CH](CCC(=O)N[CH](CSC[CH](O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSC[C@@H](O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H](CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O

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InChI

InChI 1.03InChI=1S/C18H25N3O7S/c19-12(18(27)28)6-7-15(23)21-13(17(26)20-8-16(24)25)9-29-10-14(22)11-4-2-1-3-5-11/h1-5,12-14,22H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-,14+/m0/s1

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InChIKey

InChI 1.03SZOWFFWYTHGUAW-MELADBBJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04L-gamma-glutamyl-S-[(2S)-2-hydroxy-2-phenylethyl]-L-cysteinylglycine
OpenEye OEToolkits 1.5.0(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2-hydroxy-2-phenyl-ethyl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

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PDB entries

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PDB-2c4j:
Human glutathione-S-transferase M2-2 T210S mutant in complex with glutathione-styrene oxide conjugate

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