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- ChemComp-L9X: L-gamma-glutamyl-S-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-L-cyst... -

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Basic information

EntryDatabase: PDB chemical components / ID: L9X
NameName: L-gamma-glutamyl-S-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-L-cysteinylglycine

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Chemical information

Composition
Formula: C16H24N4O8S / Number of atoms: 53 / Formula weight: 432.449 / Formal charge: 0
Others

3l9x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L9X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L9X
History
Create componentJan 18, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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

CACTVS 3.352CCN1C(=O)C[CH](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C1=O
OpenEye OEToolkits 1.7.0CCN1C(=O)CC(C1=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.352CCN1C(=O)C[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C1=O
OpenEye OEToolkits 1.7.0CCN1C(=O)C[C@H](C1=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

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InChI

InChI 1.03InChI=1S/C16H24N4O8S/c1-2-20-12(22)5-10(15(20)26)29-7-9(14(25)18-6-13(23)24)19-11(21)4-3-8(17)16(27)28/h8-10H,2-7,17H2,1H3,(H,18,25)(H,19,21)(H,23,24)(H,27,28)/t8-,9-,10+/m0/s1

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InChIKey

InChI 1.03QCPAUAAIPLHRLB-LPEHRKFASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.12-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[(3R)-1-ethyl-2,5-dioxo-pyrrolidin-3-yl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

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PDB entries

Showing all 1 items

PDB-3l9x:
KefC C-terminal domain in complex with KefF and ESG

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