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- ChemComp-QXW: 5,6-dibromo-1H-triazolo[4,5-b]pyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: QXW
NameName: 5,6-dibromo-1H-triazolo[4,5-b]pyridine
Synonyms: 5,6-bis(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine

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Chemical information

Composition
Formula: C5H2Br2N4 / Number of atoms: 13 / Formula weight: 277.904 / Formal charge: 0
Others

7a4b

Type: non-polymer / PDB classification: HETAIN / Three letter code: QXW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A4B
History
Create componentAug 19, 2020
Initial releaseDec 9, 2020
Modify synonymsMar 13, 2021
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 3.385Brc1cc2[nH]nnc2nc1Br
OpenEye OEToolkits 2.0.7c1c2c(nc(c1Br)Br)nn[nH]2

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SMILES CANONICAL

CACTVS 3.385Brc1cc2[nH]nnc2nc1Br
OpenEye OEToolkits 2.0.7c1c2c(nc(c1Br)Br)nn[nH]2

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InChI

InChI 1.03InChI=1S/C5H2Br2N4/c6-2-1-3-5(8-4(2)7)10-11-9-3/h1H,(H,8,9,10,11)

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InChIKey

InChI 1.03WKRYLZOTKJYHJM-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7a1b:
Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 5,6-dibromo-1H-triazolo[4,5-b]pyridine

PDB-7a4b:
Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the ATP-competitive inhibitor 5,6-dibromo-1H-triazolo[4,5-b]pyridine

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