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- ChemComp-TLH: (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-3-[2,2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: TLH
NameName: (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]thiophen-2-one

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Chemical information

Composition
Formula: C12H11F3O3S / Number of atoms: 30 / Formula weight: 292.274 / Formal charge: 0
Others

4c73

Type: non-polymer / PDB classification: HETAIN / Three letter code: TLH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C73
History
Create componentSep 19, 2013
Initial releaseOct 9, 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 12.01FC(F)(F)C(=O)C=1C(=O)SC(/C=C(/C=C)C)(C=1O)C
CACTVS 3.385CC(C=C)=C[C]1(C)SC(=O)C(=C1O)C(=O)C(F)(F)F
OpenEye OEToolkits 1.9.2CC(=CC1(C(=C(C(=O)S1)C(=O)C(F)(F)F)O)C)C=C

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SMILES CANONICAL

CACTVS 3.385C\C(C=C)=C/[C@@]1(C)SC(=O)C(=C1O)C(=O)C(F)(F)F
OpenEye OEToolkits 1.9.2C/C(=C\[C@@]1(C(=C(C(=O)S1)C(=O)C(F)(F)F)O)C)/C=C

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InChI

InChI 1.03InChI=1S/C12H11F3O3S/c1-4-6(2)5-11(3)8(16)7(10(18)19-11)9(17)12(13,14)15/h4-5,16H,1H2,2-3H3/b6-5+/t11-/m1/s1

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InChIKey

InChI 1.03GYCDWYUIZVRBIM-MVIFTORASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-(trifluoroacetyl)thiophen-2(5H)-one
OpenEye OEToolkits 1.9.2(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]thiophen-2-one

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PDB entries

Showing all 1 items

PDB-4c73:
Crystal structure of M. tuberculosis C171Q KasA in complex with TLM6

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