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- ChemComp-K8A: 3-bromo-5-(2H-tetrazol-5-yl)pyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: K8A
NameName: 3-bromo-5-(2H-tetrazol-5-yl)pyridine

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Chemical information

Composition
Formula: C6H4BrN5 / Number of atoms: 16 / Formula weight: 226.033 / Formal charge: 0
Others

4k8a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K8A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K8A
History
Create componentApr 29, 2013
Initial releaseSep 11, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / PubChem / SureChEMBL / 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

ACDLabs 12.01Brc2cncc(c1nnnn1)c2
CACTVS 3.370Brc1cncc(c1)c2n[nH]nn2
OpenEye OEToolkits 1.7.6c1c(cncc1Br)c2n[nH]nn2

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SMILES CANONICAL

CACTVS 3.370Brc1cncc(c1)c2n[nH]nn2
OpenEye OEToolkits 1.7.6c1c(cncc1Br)c2n[nH]nn2

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InChI

InChI 1.03InChI=1S/C6H4BrN5/c7-5-1-4(2-8-3-5)6-9-11-12-10-6/h1-3H,(H,9,10,11,12)

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InChIKey

InChI 1.03XJGDASCALCDOQH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-bromo-5-(2H-tetrazol-5-yl)pyridine
OpenEye OEToolkits 1.7.63-bromanyl-5-(2H-1,2,3,4-tetrazol-5-yl)pyridine

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PDB entries

Showing all 1 items

PDB-4k8a:
Fragment-based discovery of Focal Adhesion Kinase Inhibitors

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