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- ChemComp-K37: 4,5,6,7-TETRABROMO-2-(METHYLSULFANYL)-1H-BENZIMIDAZOLE -

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Basic information

EntryDatabase: PDB chemical components / ID: K37
NameName: 4,5,6,7-tetrabromo-2-(methylsulfanyl)-1H-benzimidazole
Synonyms: S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE

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Chemical information

Composition
Formula: C8H4Br4N2S / Number of atoms: 19 / Formula weight: 479.812 / Formal charge: 0
Others

1zog

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K37 / Model coordinates PDB-ID: 1ZOG
History
Create componentMay 18, 2005
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 10.04Brc2c1nc(SC)nc1c(Br)c(Br)c2Br
CACTVS 3.341CSc1[nH]c2c(Br)c(Br)c(Br)c(Br)c2n1
OpenEye OEToolkits 1.5.0CSc1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br

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SMILES CANONICAL

CACTVS 3.341CSc1[nH]c2c(Br)c(Br)c(Br)c(Br)c2n1
OpenEye OEToolkits 1.5.0CSc1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br

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InChI

InChI 1.03InChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)

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InChIKey

InChI 1.03ZIGJZZDDPXRGTL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044,5,6,7-tetrabromo-2-(methylsulfanyl)-1H-benzimidazole
OpenEye OEToolkits 1.5.04,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole

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PDB entries

Showing all 1 items

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

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