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- ChemComp-F1G: 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ... -

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Basic information

EntryDatabase: PDB chemical components / ID: F1G
NameName: 1-methyl-3-trifluoromethyl-1H-thieno[2,3-C]pyrazole-5-carboxylic acid (2-mercapto-ethyl)-amide

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Chemical information

Composition
Formula: C10H10F3N3OS2 / Number of atoms: 29 / Formula weight: 309.331 / Formal charge: 0
Others

2fqq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F1G / Model coordinates PDB-ID: 2FQQ
History
Create componentJan 20, 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)c1nn(c2sc(cc12)C(=O)NCCS)C
CACTVS 3.341Cn1nc(c2cc(sc12)C(=O)NCCS)C(F)(F)F
OpenEye OEToolkits 1.5.0Cn1c2c(cc(s2)C(=O)NCCS)c(n1)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341Cn1nc(c2cc(sc12)C(=O)NCCS)C(F)(F)F
OpenEye OEToolkits 1.5.0Cn1c2c(cc(s2)C(=O)NCCS)c(n1)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)

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InChIKey

InChI 1.03HDKGQVZBBSICLG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide
OpenEye OEToolkits 1.5.01-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[4,5-d]pyrazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-2fqq:
Crystal structure of human caspase-1 (Cys285->Ala, Cys362->Ala, Cys364->Ala, Cys397->Ala) in complex with 1-methyl-3-trifluoromethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (2-mercapto-ethyl)-amide

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