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- ChemComp-F3F: S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FU... -

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Basic information

EntryDatabase: PDB chemical components / ID: F3F
NameName: S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate

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Chemical information

Composition
Formula: C16H8F3N3O2S / Number of atoms: 33 / Formula weight: 363.314 / Formal charge: 0
Others

2gz8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F3F / Model coordinates PDB-ID: 2GZ8
History
Create componentMay 16, 2006
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 10.04FC(F)(F)c3nnc(SC(=O)c2oc(C#Cc1ccccc1)cc2)n3
CACTVS 3.341FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C#Cc2ccc(o2)C(=O)Sc3[nH]c(nn3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C#Cc2ccc(o2)C(=O)Sc3[nH]c(nn3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)

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InChIKey

InChI 1.03VNGWUVBXUIDQTK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate
OpenEye OEToolkits 1.5.0S-[[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]] 5-(2-phenylethynyl)furan-2-carbothioate

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PDB entries

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PDB-2gz8:
Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of SARS-CoV Main Protease

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