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- ChemComp-K66: [4,5,6,7-tetrabromo-2-(dimethylamino)-1H-benzimidazol-1-yl]acetic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: K66
NameName: [4,5,6,7-tetrabromo-2-(dimethylamino)-1H-benzimidazol-1-yl]acetic acid

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Chemical information

Composition
Formula: C11H9Br4N3O2 / Number of atoms: 29 / Formula weight: 534.824 / Formal charge: 0
Others

3kxh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K66 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KXH
History
Create componentDec 4, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 3.352CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC(O)=O
OpenEye OEToolkits 1.7.0CN(C)c1nc2c(n1CC(=O)O)c(c(c(c2Br)Br)Br)Br

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SMILES CANONICAL

CACTVS 3.352CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC(O)=O
OpenEye OEToolkits 1.7.0CN(C)c1nc2c(n1CC(=O)O)c(c(c(c2Br)Br)Br)Br

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InChI

InChI 1.03InChI=1S/C11H9Br4N3O2/c1-17(2)11-16-9-7(14)5(12)6(13)8(15)10(9)18(11)3-4(19)20/h3H2,1-2H3,(H,19,20)

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InChIKey

InChI 1.03PHAOTASRLQMKBE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.12-[4,5,6,7-tetrabromo-2-(dimethylamino)benzimidazol-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3kxh:
Crystal structure of Z. mays CK2 kinase alpha subunit in complex with the inhibitor (2-dymethylammino-4,5,6,7-tetrabromobenzoimidazol-1yl-acetic acid (K66)

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