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- ChemComp-VAZ: N^6^-{(1R)-2-{[(1S,2R)-1-carboxy-2-hydroxy-2-(methylsulfanyl)ethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: VAZ
NameName: N^6^-{(1R)-2-{[(1S,2R)-1-carboxy-2-hydroxy-2-(methylsulfanyl)ethyl]oxy}-1-[(oxidosulfanyl)methyl]-2-oxoethyl}-6-oxo-L-lysine
Synonyms: (S)-2-amino-6-((R)-1-((1S,2S)-1-carboxy-2-hydroxy-2-(methylthio)ethoxy)-3-hydrosulfinyl-1-oxopropan-2-ylamino)-6-oxohexanoic acid

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Chemical information

Composition
Formula: C13H22N2O9S2 / Number of atoms: 48 / Formula weight: 414.452 / Formal charge: 0
Others

2vbb

Type: non-polymer / PDB classification: HETAIN / Three letter code: VAZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VBB
History
Create componentSep 7, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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(OC(C(=O)O)C(O)SC)C(NC(=O)CCCC(C(=O)O)N)CS=O
CACTVS 3.341CS[CH](O)[CH](OC(=O)[CH](C[SH]=O)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CSC(C(C(=O)O)OC(=O)C(CS=O)NC(=O)CCCC(C(=O)O)N)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C13H22N2O9S2/c1-25-13(22)9(11(19)20)24-12(21)7(5-26-23)15-8(16)4-2-3-6(14)10(17)18/h6-7,9,13,22,26H,2-5,14H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t6-,7-,9-,13-/m0/s1

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InChIKey

InChI 1.03CRQOTISMRKWURZ-LOSGYTSQSA-N

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PDB entries

Showing all 1 items

PDB-2vbb:
Isopenicillin N synthase with substrate analogue ACOMP (35minutes oxygen exposure)

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