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- ChemComp-STF: (5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZOL-4-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: STF
NameName: (5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4-one

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Chemical information

Composition
Formula: C11H8F3NOS2 / Number of atoms: 26 / Formula weight: 291.313 / Formal charge: 0
Others

2exg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: STF / Model coordinates PDB-ID: 2EXG
History
Create componentJan 11, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04O=C1N=C(S)SC1Cc2ccc(cc2)C(F)(F)F
CACTVS 3.341FC(F)(F)c1ccc(C[CH]2SC(=NC2=O)S)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CC2C(=O)N=C(S2)S)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341FC(F)(F)c1ccc(C[C@H]2SC(=NC2=O)S)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H]2C(=O)N=C(S2)S)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C11H8F3NOS2/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(16)15-10(17)18-8/h1-4,8H,5H2,(H,15,16,17)/t8-/m1/s1

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InChIKey

InChI 1.03HBYVUUWMCCSRBI-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one
OpenEye OEToolkits 1.5.0(5R)-2-sulfanyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one

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PDB entries

Showing all 1 items

PDB-2exg:
Making Protein-Protein Interactions Drugable: Discovery of Low-Molecular-Weight Ligands for the AF6 PDZ Domain

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