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- ChemComp-M3C: (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL -

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Basic information

EntryDatabase: PDB chemical components / ID: M3C
NameName: (2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol

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Chemical information

Composition
Formula: C8H14N2O2S2 / Number of atoms: 28 / Formula weight: 234.339 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: M3C
History
Create componentSep 25, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04OC(O)(c1nccs1)C(N)CCSC
CACTVS 3.341CSCC[CH](N)C(O)(O)c1sccn1
OpenEye OEToolkits 1.5.0CSCCC(C(c1nccs1)(O)O)N

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SMILES CANONICAL

CACTVS 3.341CSCC[C@H](N)C(O)(O)c1sccn1
OpenEye OEToolkits 1.5.0CSCC[C@@H](C(c1nccs1)(O)O)N

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InChI

InChI 1.03InChI=1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1

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InChIKey

InChI 1.03NPPGNJAWTLSRQG-LURJTMIESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol
OpenEye OEToolkits 1.5.0(2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol

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PDB entries

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PDB-1qxz:
Crystal structure of S. aureus methionine aminopeptidase in complex with a ketoheterocycle inhibitor 119

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