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- ChemComp-TF2: (N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TRIFLUORO-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TF2
NameName: (N-{4-[(ethylanilino)sulfonyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

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Chemical information

Composition
Formula: C19H21F3N2O4S / Number of atoms: 50 / Formula weight: 430.441 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: TF2
History
Create componentJun 8, 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=S(=O)(N(c1ccccc1)CC)c2ccc(NC(=O)C(O)(C)C(F)(F)F)c(c2)C
CACTVS 3.341CCN(c1ccccc1)[S](=O)(=O)c2ccc(NC(=O)[C](C)(O)C(F)(F)F)c(C)c2
OpenEye OEToolkits 1.5.0CCN(c1ccccc1)S(=O)(=O)c2ccc(c(c2)C)NC(=O)C(C)(C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.341CCN(c1ccccc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(C)c2
OpenEye OEToolkits 1.5.0CC[N@@](c1ccccc1)S(=O)(=O)c2ccc(c(c2)C)NC(=O)[C@](C)(C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/t18-/m1/s1

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InChIKey

InChI 1.03SHEIQJGQDUYUBE-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
OpenEye OEToolkits 1.5.0(2R)-N-[4-(ethyl-phenyl-sulfamoyl)-2-methyl-phenyl]-3,3,3-trifluoro-2-hydroxy-2-methyl-propanamide

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PDB entries

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PDB-2bu6:
crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands

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