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- ChemComp-N8Z: 5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-... -

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Basic information

EntryDatabase: PDB chemical components / ID: N8Z
NameName: 5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol

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Chemical information

Composition
Formula: C9H12ClN5S / Number of atoms: 28 / Formula weight: 257.743 / Formal charge: 0
Others

6tgi

Type: non-polymer / PDB classification: HETAIN / Three letter code: N8Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TGI
History
Create componentNov 15, 2019
Other modificationOct 1, 2020
Initial releaseOct 14, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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 3.385CCn1c(S)nnc1c2nn(C)c(C)c2Cl
OpenEye OEToolkits 2.0.7CCn1c(nnc1S)c2c(c(n(n2)C)C)Cl

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SMILES CANONICAL

CACTVS 3.385CCn1c(S)nnc1c2nn(C)c(C)c2Cl
OpenEye OEToolkits 2.0.7CCn1c(nnc1S)c2c(c(n(n2)C)C)Cl

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InChI

InChI 1.03InChI=1S/C9H12ClN5S/c1-4-15-8(11-12-9(15)16)7-6(10)5(2)14(3)13-7/h4H2,1-3H3,(H,12,16)

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InChIKey

InChI 1.03JETJARLUFXKWGL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tgi:
Crystal structure of VIM-2 in complex with triazole-based inhibitor OP24

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