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- ChemComp-0FS: (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 0FS
NameName: (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione

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Chemical information

Composition
Formula: C11H6F3NO2S / Number of atoms: 24 / Formula weight: 273.231 / Formal charge: 0
Others

3vc4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0FS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VC4
History
Create componentJan 4, 2012
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=C1C(\SC(=O)N1)=C\c2cccc(c2)C(F)(F)F
CACTVS 3.370FC(F)(F)c1cccc(C=C2SC(=O)NC2=O)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(F)(F)F)C=C2C(=O)NC(=O)S2

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SMILES CANONICAL

CACTVS 3.370FC(F)(F)c1cccc(\C=C\2SC(=O)NC\2=O)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(F)(F)F)/C=C\2/C(=O)NC(=O)S2

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InChI

InChI 1.03InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)/b8-5-

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InChIKey

InChI 1.03NGJLOFCOEOHFKQ-YVMONPNESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits 1.7.6(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-3vc4:
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design

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