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- ChemComp-K68: (4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: K68
NameName: (4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetic acid

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Chemical information

Composition
Formula: C9H4Br4N2O2 / Number of atoms: 21 / Formula weight: 491.756 / Formal charge: 0
Others

3kxj
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K68 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KXJ
History
Create componentDec 4, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Nikkaji / PubChem / SureChEMBL / ZINC / 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 3.352OC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12
OpenEye OEToolkits 1.7.0c1nc2c(n1CC(=O)O)c(c(c(c2Br)Br)Br)Br

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SMILES CANONICAL

CACTVS 3.352OC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12
OpenEye OEToolkits 1.7.0c1nc2c(n1CC(=O)O)c(c(c(c2Br)Br)Br)Br

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InChI

InChI 1.03InChI=1S/C9H4Br4N2O2/c10-4-5(11)7(13)9-8(6(4)12)14-2-15(9)1-3(16)17/h2H,1H2,(H,16,17)

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InChIKey

InChI 1.03WIMPWBKZHKEQQS-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.12-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethanoic acid

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PDB entries

Showing all 1 items

PDB-3pvg:
Crystal structure of Z. mays CK2 alpha subunit in complex with the inhibitor 4,5,6,7-tetrabromo-1-carboxymethylbenzimidazole (K68)

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