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- ChemComp-K44: 5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1,2-A]BENZIMIDAZOLE -

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Basic information

EntryDatabase: PDB chemical components / ID: K44
NameName: 5,6,7,8-tetrabromo-1-methyl-2,3-dihydro-1H-imidazo[1,2-A]benzimidazole
Synonyms: N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE

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Chemical information

Composition
Formula: C10H7Br4N3 / Number of atoms: 24 / Formula weight: 488.799 / Formal charge: 0
Others

1zoh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K44 / Model coordinates PDB-ID: 1ZOH
History
Create componentMay 18, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / 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

ACDLabs 10.04Brc1c2nc3n(c2c(Br)c(Br)c1Br)CCN3C
CACTVS 3.341CN1CCn2c1nc3c(Br)c(Br)c(Br)c(Br)c23
OpenEye OEToolkits 1.5.0CN1CCn2c1nc3c2c(c(c(c3Br)Br)Br)Br

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SMILES CANONICAL

CACTVS 3.341CN1CCn2c1nc3c(Br)c(Br)c(Br)c(Br)c23
OpenEye OEToolkits 1.5.0C[N@@]1CCn2c1nc3c2c(c(c(c3Br)Br)Br)Br

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InChI

InChI 1.03InChI=1S/C10H7Br4N3/c1-16-2-3-17-9-7(14)5(12)4(11)6(13)8(9)15-10(16)17/h2-3H2,1H3

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InChIKey

InChI 1.03QHCZROILDUNGRT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045,6,7,8-tetrabromo-1-methyl-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole
OpenEye OEToolkits 1.5.0(3R)-5,6,7,8-tetrabromo-3-methyl-1,2-dihydroimidazo[1,2-a]benzimidazole

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PDB entries

Showing all 1 items

PDB-1zoh:
Crystal structure of protein kinase CK2 in complex with TBB-derivatives inhibitors

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