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- ChemComp-LEE: L-gamma-glutamyl-S-hexyl-L-cysteinylglycine -

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Basic information

EntryDatabase: PDB chemical components / ID: LEE
NameName: L-gamma-glutamyl-S-hexyl-L-cysteinylglycine

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Chemical information

Composition
Formula: C16H29N3O6S / Number of atoms: 55 / Formula weight: 391.483 / Formal charge: 0
Others

1gss

GLU

SHC

GLY

Type: peptide-like / PDB classification: HETAIN / Three letter code: LEE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1GSS / Model coordinates details: not provided / Subcomponent: GLU, SHC, GLY
History
Create componentFeb 5, 2009
Other modificationOct 10, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / DrugBank / KEGG_Ligand / Nikkaji / 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 12.01O=C(NC(C(=O)NCC(=O)O)CSCCCCCC)CCC(C(=O)O)N
CACTVS 3.370CCCCCCSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
OpenEye OEToolkits 1.7.0CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.370CCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
OpenEye OEToolkits 1.7.0CCCCCCSC[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/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1

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InChIKey

InChI 1.03HXJDWCWJDCOHDG-RYUDHWBXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01L-gamma-glutamyl-S-hexyl-L-cysteinylglycine
OpenEye OEToolkits 1.7.0(2S)-2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-hexylsulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

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PDB entries

Showing all 1 items

PDB-1gss:
THREE-DIMENSIONAL STRUCTURE OF CLASS PI GLUTATHIONE S-TRANSFERASE FROM HUMAN PLACENTA IN COMPLEX WITH S-HEXYLGLUTATHIONE AT 2.8 ANGSTROMS RESOLUTION

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