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- ChemComp-C64: N-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]ac... -

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Basic information

EntryDatabase: PDB chemical components / ID: C64
NameName: N-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]acetamide

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Chemical information

Composition
Formula: C18H13BrN4OS / Number of atoms: 38 / Formula weight: 413.291 / Formal charge: 0
Others

3khj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C64 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KHJ
History
Create componentNov 9, 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 3.352Brc1ccc(NC(=O)Cn2c3ccccc3nc2c4sccn4)cc1
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc(n2CC(=O)Nc3ccc(cc3)Br)c4nccs4

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SMILES CANONICAL

CACTVS 3.352Brc1ccc(NC(=O)Cn2c3ccccc3nc2c4sccn4)cc1
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc(n2CC(=O)Nc3ccc(cc3)Br)c4nccs4

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InChI

InChI 1.03InChI=1S/C18H13BrN4OS/c19-12-5-7-13(8-6-12)21-16(24)11-23-15-4-2-1-3-14(15)22-17(23)18-20-9-10-25-18/h1-10H,11H2,(H,21,24)

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InChIKey

InChI 1.03GUHIASUSWSGRHY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1N-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)benzimidazol-1-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-3khj:
C. parvum inosine monophosphate dehydrogenase bound by inhibitor C64

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