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- ChemComp-M9F: (2S)-2-AMINO-6-[[(2R)-1-[[(2S)-1-HYDROXY-3-METHYLSULFANYL-1-OXO-B... -

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Basic information

EntryDatabase: PDB chemical components / ID: M9F
NameName: (2S)-2-amino-6-[[(2R)-1-[[(2S)-1-hydroxy-3-methylsulfanyl-1-oxo-butan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid

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Chemical information

Composition
Formula: C14H25N3O6S2 / Number of atoms: 50 / Formula weight: 395.495 / Formal charge: 0
Others

2y6f

UN1

CYS

1ME

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M9F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y6F / Subcomponent: UN1, CYS, 1ME
History
Create componentJan 24, 2011
Other modificationJan 25, 2011
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

CACTVS 3.352CS[CH](C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.6.1CC(C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N)SC

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SMILES CANONICAL

CACTVS 3.352CS[C@@H](C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.6.1CC([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N)SC

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InChI

InChI 1.03InChI=1S/C14H25N3O6S2/c1-7(25-2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t7-,8-,9-,11+/m0/s1

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InChIKey

InChI 1.03STWWPNPLTMLLPP-FTYOSLGDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2S)-2-amino-6-[[(2R)-1-[[(2S)-1-hydroxy-3-methylsulfanyl-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-2y6f:
Isopenicillin N synthase with AC-D-S-methyl-3R-methylcysteine

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