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- ChemComp-8M8: 3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 8M8
NameName: 3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile

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Chemical information

Composition
Formula: C9H8N4S / Number of atoms: 22 / Formula weight: 204.252 / Formal charge: 0
Others

5n4n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8M8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N4N
History
Create componentFeb 11, 2017
Initial releaseFeb 28, 2018
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

CACTVS 3.385Cc1c(C)c(sc1C#N)c2n[nH]cn2
OpenEye OEToolkits 2.0.6Cc1c(c(sc1C#N)c2nc[nH]n2)C

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SMILES CANONICAL

CACTVS 3.385Cc1c(C)c(sc1C#N)c2n[nH]cn2
OpenEye OEToolkits 2.0.6Cc1c(c(sc1C#N)c2nc[nH]n2)C

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InChI

InChI 1.03InChI=1S/C9H8N4S/c1-5-6(2)8(14-7(5)3-10)9-11-4-12-13-9/h4H,1-2H3,(H,11,12,13)

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InChIKey

InChI 1.03JSWDWANQMNSAMK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-5n4n:
Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 3,4-dimethyl-5-(1H-1,2,4-triazol-3-yl)thiophene-2-carbonitrile

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