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- ChemComp-VB1: N^6^-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: VB1
NameName: N^6^-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine

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Chemical information

Composition
Formula: C13H23N3O6S / Number of atoms: 46 / Formula weight: 349.403 / Formal charge: 0
Others

2vbp

LYS

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: K / Three letter code: VB1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VBP / Parent comp.: LYS
History
Create componentSep 14, 2007
Modify descriptorJun 4, 2011
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 10.04O=C(NC(C(=O)O)CC)C(NC(=O)CCCC(C(=O)O)N)CS
CACTVS 3.341CC[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CCC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C13H23N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h7-9,23H,2-6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8-,9-/m0/s1

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InChIKey

InChI 1.03UATNWSMKVYUEOE-CIUDSAMLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~6~-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine
OpenEye OEToolkits 1.5.0(2S)-2-amino-6-[[(2R)-1-[[(2S)-1-hydroxy-1-oxo-butan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid

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PDB entries

Showing all 1 items

PDB-2vbp:
Isopenicillin N synthase with substrate analogue L,L,L-ACAB (unexposed)

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