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- ChemComp-NKB: 5,6,7-tris(bromanyl)-1~{H}-benzotriazole -

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Basic information

EntryDatabase: PDB chemical components / ID: NKB
NameName: 5,6,7-tris(bromanyl)-1~{H}-benzotriazole

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Chemical information

Composition
Formula: C6H2Br3N3 / Number of atoms: 14 / Formula weight: 355.812 / Formal charge: 0
Others

6tlo

Type: non-polymer / PDB classification: HETAIN / Three letter code: NKB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TLO
History
Create componentDec 3, 2019
Initial releaseDec 16, 2020
External linksUniChem / ChemSpider / Nikkaji / 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

CACTVS 3.385Brc1cc2nn[nH]c2c(Br)c1Br
OpenEye OEToolkits 2.0.7c1c2c(c(c(c1Br)Br)Br)[nH]nn2

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SMILES CANONICAL

CACTVS 3.385Brc1cc2nn[nH]c2c(Br)c1Br
OpenEye OEToolkits 2.0.7c1c2c(c(c(c1Br)Br)Br)[nH]nn2

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InChI

InChI 1.03InChI=1S/C6H2Br3N3/c7-2-1-3-6(11-12-10-3)5(9)4(2)8/h1H,(H,10,11,12)

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InChIKey

InChI 1.03UDYRCOANXIWHAL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tlo:
HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,5,6-TRIBROMOBENZOTRIAZOLE

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