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- ChemComp-TL6: (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: TL6
NameName: (5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxy-3,5-dimethylthiophen-2(5H)-one

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Chemical information

Composition
Formula: C10H12O2S / Number of atoms: 25 / Formula weight: 196.266 / Formal charge: 0
Others

2aqb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TL6 / Model coordinates PDB-ID: 2AQB
History
Create componentAug 29, 2005
Modify descriptorJun 4, 2011
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 10.04O=C1SC(/C=C/C=C)(C(O)=C1C)C
CACTVS 3.341CC1=C(O)[C](C)(SC1=O)C=CC=C
OpenEye OEToolkits 1.5.0CC1=C(C(SC1=O)(C)C=CC=C)O

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SMILES CANONICAL

CACTVS 3.341CC1=C(O)[C@](C)(SC1=O)\C=C\C=C
OpenEye OEToolkits 1.5.0CC1=C([C@@](SC1=O)(C)\C=C\C=C)O

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InChI

InChI 1.03InChI=1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3/b6-5+/t10-/m1/s1

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InChIKey

InChI 1.03TXGVAQMIEXZDPM-BRAIEQGRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethylthiophen-2(5H)-one
OpenEye OEToolkits 1.5.0(5R)-5-[(1E)-buta-1,3-dienyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one

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PDB entries

Showing all 1 items

PDB-2aqb:
Structure-activity relationships at the 5-position of thiolactomycin: an intact 5(R)-isoprene unit is required for activity against the condensing enzymes from Mycobacterium tuberculosis and Escherchia coli

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