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- ChemComp-GVX: L-gamma-glutamyl-S-[(2-phenylethyl)carbamothioyl]-L-cysteinylglycine -

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Basic information

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

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Chemical information

Composition
Formula: C19H26N4O6S2 / Number of atoms: 57 / Formula weight: 470.563 / Formal charge: 0
Others

5jcw

Type: peptide-like / PDB classification: HETAIN / Three letter code: GVX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JCW
History
Create componentMay 5, 2016
Initial releaseOct 12, 2016
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 12.01OC(C(CCC(=O)NC(C(=O)NCC(O)=O)CSC(=S)NCCc1ccccc1)N)=O
CACTVS 3.385N[CH](CCC(=O)N[CH](CSC(=S)NCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.4c1ccc(cc1)CCNC(=S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCC(=O)N[C@@H](CSC(=S)NCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.4c1ccc(cc1)CCNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C19H26N4O6S2/c20-13(18(28)29)6-7-15(24)23-14(17(27)22-10-16(25)26)11-31-19(30)21-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,21,30)(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1

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InChIKey

InChI 1.03WSGBVCNCZSZCGE-KBPBESRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01L-gamma-glutamyl-S-[(2-phenylethyl)carbamothioyl]-L-cysteinylglycine
OpenEye OEToolkits 2.0.4(2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-(2-phenylethylcarbamothioylsulfanyl)propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

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PDB entries

Showing all 3 items

PDB-5jcu:
Crystal Structure of hGSTA1-1 with Glutathione Adduct of Phenethyl Isothiocyanate and Cystein Adduct of Phenethyl Isothiocyanate

PDB-5jcw:
Crystal Structure of hGSTP1-1 with Glutathione Adduct of Phenethyl Isothiocyanate

PDB-6hpe:
Crystal structure of glutathione transferase Omega 3S from Trametes versicolor in complex with the glutathione adduct of phenethyl-isothiocyanate

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