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- ChemComp-TLG: (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TLG
NameName: (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one

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Chemical information

Composition
Formula: C12H14O3S / Number of atoms: 30 / Formula weight: 238.303 / Formal charge: 0
Others

4c6u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TLG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C6U
History
Create componentSep 19, 2013
Initial releaseOct 9, 2013
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=C1SC(\C=C(/C=C)C)(C(O)=C1C(=O)C)C
CACTVS 3.385CC(=O)C1=C(O)[C](C)(SC1=O)C=C(C)C=C
OpenEye OEToolkits 1.7.6CC(=CC1(C(=C(C(=O)S1)C(=O)C)O)C)C=C

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SMILES CANONICAL

CACTVS 3.385CC(=O)C1=C(O)[C@](C)(SC1=O)/C=C(/C)C=C
OpenEye OEToolkits 1.7.6C/C(=C/[C@@]1(C(=C(C(=O)S1)C(=O)C)O)C)/C=C

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InChI

InChI 1.03InChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,14H,1H2,2-4H3/b7-6-/t12-/m1/s1

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InChIKey

InChI 1.03UBMUOEDBRIIXFH-ZHRWSRJISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
OpenEye OEToolkits 1.7.6(5R)-3-ethanoyl-5-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-4-oxidanyl-thiophen-2-one

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PDB entries

Showing all 3 items

PDB-4c6u:
Crystal structure of M. tuberculosis KasA in complex with TLM5

PDB-4c6v:
Crystal structure of M. tuberculosis KasA in complex with TLM5 (Soak for 5 min)

PDB-4c72:
Crystal structure of M. tuberculosis C171Q KasA in complex with TLM5

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