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- ChemComp-V20: N6^-[(1R)-2-[(1S)-1-CARBOXY-2-(METHYLSULFANYL)ETHOXY]-2-OXO-1-(SU... -

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Basic information

EntryDatabase: PDB chemical components / ID: V20
NameName: N6^-[(1R)-2-[(1S)-1-carboxy-2-(methylsulfanyl)ethoxy]-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine

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Chemical information

Composition
Formula: C13H22N2O7S2 / Number of atoms: 46 / Formula weight: 382.453 / Formal charge: 0
Others

2vau

Type: non-polymer / PDB classification: HETAIN / Three letter code: V20 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VAU
History
Create componentSep 4, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / 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 10.04O=C(O)C(OC(=O)C(NC(=O)CCCC(C(=O)O)N)CS)CSC
CACTVS 3.341CSC[CH](OC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CSCC(C(=O)O)OC(=O)C(CS)NC(=O)CCCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341CSC[C@@H](OC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CSC[C@H](C(=O)O)OC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C13H22N2O7S2/c1-24-6-9(12(19)20)22-13(21)8(5-23)15-10(16)4-2-3-7(14)11(17)18/h7-9,23H,2-6,14H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t7-,8-,9+/m0/s1

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InChIKey

InChI 1.03ZBJXRZZOCYDPEK-XHNCKOQMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~6~-[(1R)-2-[(1S)-1-carboxy-2-(methylsulfanyl)ethoxy]-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine
OpenEye OEToolkits 1.5.0(2S)-2-amino-6-[[(2R)-1-[(2S)-1-hydroxy-3-methylsulfanyl-1-oxo-propan-2-yl]oxy-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid

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PDB entries

Showing all 1 items

PDB-2vau:
Isopenicillin N synthase with substrate analogue ACOMP (unexposed)

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