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- ChemComp-221: (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOX... -

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Basic information

EntryDatabase: PDB chemical components / ID: 221
NameName: (2R,3R)-3-{[3,5-bis(trifluoromethyl)phenyl]amino}-2-cyano-3-thioxopropanamide

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Chemical information

Composition
Formula: C12H9F6N3OS / Number of atoms: 32 / Formula weight: 357.275 / Formal charge: 0
Others

2ijn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 221 / Model coordinates PDB-ID: 2IJN
History
Create componentOct 16, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04N#CC(C(=O)N)C(S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
CACTVS 3.341NC(=O)[CH](C#N)[CH](S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.5.0c1c(cc(cc1C(F)(F)F)NC(C(C#N)C(=O)N)S)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341NC(=O)[C@@H](C#N)[C@@H](S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.5.0c1c(cc(cc1C(F)(F)F)NC(C(C#N)C(=O)N)S)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8?,10-/m1/s1

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InChIKey

InChI 1.03ZTUMRSFHUOBXAC-LHIURRSHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R)-3-{[3,5-bis(trifluoromethyl)phenyl]amino}-2-cyano-3-sulfanylpropanamide
OpenEye OEToolkits 1.5.03-[[3,5-bis(trifluoromethyl)phenyl]amino]-2-cyano-3-sulfanyl-propanamide

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PDB entries

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PDB-2ijn:
Isothiazoles as active-site inhibitors of HCV NS5B polymerase

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