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- ChemComp-M2W: DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-O-METHYL-D-THREONINE -

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Basic information

EntryDatabase: PDB chemical components / ID: M2W
NameName: delta-(L-alpha-aminoadipoyl)-L-cysteinyl-O-methyl-D-threonine

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Chemical information

Composition
Formula: C14H25N3O7S / Number of atoms: 50 / Formula weight: 379.429 / Formal charge: 0
Others

3zoi

UN1

CYS

XDT

Type: non-polymer / PDB classification: HETAIN / Three letter code: M2W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZOI / Subcomponent: UN1, CYS, XDT
History
Create componentFeb 4, 2011
Modify descriptorJun 4, 2011
Other modificationJun 11, 2013
Modify descriptorSep 5, 2014
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 12.01O=C(NC(C(=O)O)C(OC)C)C(NC(=O)CCCC(C(=O)O)N)CS
CACTVS 3.385CO[CH](C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2CC(C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@@H](C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2C[C@@H]([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N)OC

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InChI

InChI 1.03InChI=1S/C14H25N3O7S/c1-7(24-2)11(14(22)23)17-12(19)9(6-25)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,25H,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 1.03LVCFAJQOVSJZGP-FTYOSLGDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-O-methyl-D-threonine
OpenEye OEToolkits 1.9.2(2S)-2-azanyl-6-[[(2R)-1-[[(2R,3S)-3-methoxy-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid

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PDB entries

Showing all 1 items

PDB-3zoi:
ISOPENICILLIN N SYNTHASE WITH AC-O-METHYL-D-THREONINE

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