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- ChemComp-TBS: 4,5,6,7-TETRABROMOBENZOTRIAZOLE -

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Basic information

EntryDatabase: PDB chemical components / ID: TBS
NameName: 4,5,6,7-tetrabromobenzotriazole / Synonyms: TETRABROMO-2-BENZOTRIAZOLE

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Chemical information

Composition
Formula: C6HBr4N3 / Number of atoms: 14 / Formula weight: 434.708 / Formal charge: 0
Others

1j91

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TBS / Model coordinates PDB-ID: 1J91
History
Create componentMay 31, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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

ACDLabs 10.04Brc2c1c(nnn1)c(Br)c(Br)c2Br
CACTVS 3.341Brc1c(Br)c(Br)c2nn[nH]c2c1Br
OpenEye OEToolkits 1.5.0c12c(c(c(c(c1Br)Br)Br)Br)nn[nH]2

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SMILES CANONICAL

CACTVS 3.341Brc1c(Br)c(Br)c2nn[nH]c2c1Br
OpenEye OEToolkits 1.5.0c12c(c(c(c(c1Br)Br)Br)Br)nn[nH]2

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InChI

InChI 1.03InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)

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InChIKey

InChI 1.03OMZYUVOATZSGJY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044,5,6,7-tetrabromo-1H-benzotriazole
OpenEye OEToolkits 1.5.04,5,6,7-tetrabromo-1H-benzotriazole

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PDB entries

Showing all 5 items

PDB-1j91:
Crystal structure of Z. mays CK2 kinase alpha subunit in complex with the ATP-competitive inhibitor 4,5,6,7-tetrabromobenzotriazole

PDB-1p5e:
The structure of phospho-CDK2/cyclin A in complex with the inhibitor 4,5,6,7-tetrabromobenzotriazole (TBS)

PDB-6tll:
HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,5,6,7-TETRABROMOBENZOTRIAZOLE (tBBT)

PDB-7qge:
H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6,7,8-TETRABROMOBENZOTRIAZOLE (TBBt) AT PH 8.5

PDB-8qcd:
STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 GENE PRODUCT) IN COMPLEX WITH THE INHIBITOR 4,5,6,7-TETRABROMOBENZOTRIAZOLE

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