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- ChemComp-L5V: 2-chloranyl-6-(1H-1,2,4-triazol-3-yl)pyrazine -

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Basic information

EntryDatabase: PDB chemical components / ID: L5V
NameName: 2-chloranyl-6-(1H-1,2,4-triazol-3-yl)pyrazine

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Chemical information

Composition
Formula: C6H4ClN5 / Number of atoms: 16 / Formula weight: 181.582 / Formal charge: 0
Others

4cc5

Type: non-polymer / PDB classification: HETAIN / Three letter code: L5V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CC5
History
Create componentOct 18, 2013
Other modificationOct 22, 2013
Initial releaseJun 18, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Clc2nc(c1ncnn1)cnc2
CACTVS 3.385Clc1cncc(n1)c2n[nH]cn2
OpenEye OEToolkits 1.9.2c1c(nc(cn1)Cl)c2nc[nH]n2

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SMILES CANONICAL

CACTVS 3.385Clc1cncc(n1)c2n[nH]cn2
OpenEye OEToolkits 1.9.2c1c(nc(cn1)Cl)c2nc[nH]n2

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InChI

InChI 1.03InChI=1S/C6H4ClN5/c7-5-2-8-1-4(11-5)6-9-3-10-12-6/h1-3H,(H,9,10,12)

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InChIKey

InChI 1.03KOARCKONUFDYQJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-6-(1H-1,2,4-triazol-3-yl)pyrazine
OpenEye OEToolkits 1.9.22-chloranyl-6-(1H-1,2,4-triazol-3-yl)pyrazine

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PDB entries

Showing all 1 items

PDB-4cc5:
Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA Ligase

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