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- ChemComp-QWW: 5,6,7-tris(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: QWW
NameName: 5,6,7-tris(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine

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Chemical information

Composition
Formula: C5HBr3N4 / Number of atoms: 13 / Formula weight: 356.8 / Formal charge: 0
Others

7a22

Type: non-polymer / PDB classification: HETAIN / Three letter code: QWW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A22
History
Create componentAug 17, 2020
Initial releaseDec 9, 2020
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 3.385Brc1nc2nn[nH]c2c(Br)c1Br
OpenEye OEToolkits 2.0.7c12c(c(c(nc1nn[nH]2)Br)Br)Br

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SMILES CANONICAL

CACTVS 3.385Brc1nc2nn[nH]c2c(Br)c1Br
OpenEye OEToolkits 2.0.7c12c(c(c(nc1nn[nH]2)Br)Br)Br

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InChI

InChI 1.03InChI=1S/C5HBr3N4/c6-1-2(7)4(8)9-5-3(1)10-12-11-5/h(H,9,10,11,12)

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InChIKey

InChI 1.03SIDPOVAKIOFKQR-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7a22:
Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 5,6,7-tribromo-1H-triazolo[4,5-b]pyridine

PDB-7a4c:
Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the ATP-competitive inhibitor 5,6,7-tribromo-1H-triazolo[4,5-b]pyridine

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