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- ChemComp-MDZ: N~6~-METHYL-6-OXO-L-LYSINE - 2-[(3-MERCAPTOBUTANOYL)OXY]-3-METHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: MDZ
NameName: N~6~-methyl-6-oxo-L-lysine - 2-[(3-mercaptobutanoyl)oxy]-3-methylbutanoic acid

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Chemical information

Composition
Formula: C15H26N2O7S / Number of atoms: 51 / Formula weight: 378.441 / Formal charge: 0
Others

1w3v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MDZ / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1W3V
History
Create componentJul 20, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / 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(OC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)C(S)C
CACTVS 3.341CC(C)[CH](OC(=O)[CH](NC(=O)CCC[CH](N)C(O)=O)[CH](C)S)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)OC(=O)C(C(C)S)NC(=O)CCCC(C(=O)O)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C15H26N2O7S/c1-7(2)12(14(21)22)24-15(23)11(8(3)25)17-10(18)6-4-5-9(16)13(19)20/h7-9,11-12,25H,4-6,16H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)/t8-,9+,11+,12-/m1/s1

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InChIKey

InChI 1.03SEWFXDOLNMAGTP-LLHIFLOGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~6~-[(1R,2R)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine
OpenEye OEToolkits 1.5.0(2S)-2-amino-6-[[(2R,3R)-1-[(2R)-1-hydroxy-3-methyl-1-oxo-butan-2-yl]oxy-1-oxo-3-sulfanyl-butan-2-yl]amino]-6-oxo-hexanoic acid

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PDB entries

Showing all 1 items

PDB-1w3v:
Isopenicillin N synthase d-(L-a-aminoadipoyl)-(3R)-methyl-L-cysteine D-a-hydroxyisovaleryl ester complex (anaerobic)

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