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- ChemComp-TLE: (5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-y... -

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Basic information

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

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Chemical information

Composition
Formula: C12H16O2S / Number of atoms: 31 / Formula weight: 224.319 / Formal charge: 0
Others

4c6z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TLE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C6Z
History
Create componentSep 19, 2013
Initial releaseOct 9, 2013
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C1SC(/C=C(/C=C)C)(C(O)=C1CC)C
CACTVS 3.385CCC1=C(O)[C](C)(SC1=O)C=C(C)C=C
OpenEye OEToolkits 1.7.6CCC1=C(C(SC1=O)(C)C=C(C)C=C)O

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SMILES CANONICAL

CACTVS 3.385CCC1=C(O)[C@](C)(SC1=O)/C=C(C)/C=C
OpenEye OEToolkits 1.7.6CCC1=C([C@@](SC1=O)(C)/C=C(\C)/C=C)O

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InChI

InChI 1.03InChI=1S/C12H16O2S/c1-5-8(3)7-12(4)10(13)9(6-2)11(14)15-12/h5,7,13H,1,6H2,2-4H3/b8-7+/t12-/m1/s1

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InChIKey

InChI 1.03JXKINNHBIPAUJR-ABZNLYFFSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4c6z:
Crystal structure of M. tuberculosis C171Q KasA in complex with TLM3

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