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- ChemComp-1R4: L-gamma-glutamyl-S-[2-(4-nitrophenyl)-2-oxoethyl]-L-cysteinylglycine -

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Basic information

EntryDatabase: PDB chemical components / ID: 1R4
NameName: L-gamma-glutamyl-S-[2-(4-nitrophenyl)-2-oxoethyl]-L-cysteinylglycine
Synonyms: S-(4-nitrophenacyl)glutathione

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Chemical information

Composition
Formula: C18H22N4O9S / Number of atoms: 54 / Formula weight: 470.454 / Formal charge: 0
Others

4is0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1R4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IS0
History
Create componentJan 22, 2013
Initial releaseApr 24, 2013
Modify synonymsMar 1, 2021
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 12.01O=[N+]([O-])c1ccc(C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)cc1
CACTVS 3.370N[CH](CCC(=O)N[CH](CSCC(=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C18H22N4O9S/c19-12(18(28)29)5-6-15(24)21-13(17(27)20-7-16(25)26)8-32-9-14(23)10-1-3-11(4-2-10)22(30)31/h1-4,12-13H,5-9,19H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)/t12-,13-/m0/s1

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InChIKey

InChI 1.03DFOFAMKKGYFIOO-STQMWFEESA-N

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SYSTEMATIC NAME

ACDLabs 12.01L-gamma-glutamyl-S-[2-(4-nitrophenyl)-2-oxoethyl]-L-cysteinylglycine
OpenEye OEToolkits 1.7.6(2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-3-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

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PDB entries

Showing all 1 items

PDB-4is0:
Structural Insights into Omega-Class Glutathione Transferases: A Snapshot of Enzyme Reduction and Identification of the Non-Catalytic Ligandin Site.

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