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- ChemComp-JZK: 2-[(2-chlorobenzyl)amino]-1-(cyclohexylmethyl)-1H-benzimidazole-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: JZK
NameName: 2-[(2-chlorobenzyl)amino]-1-(cyclohexylmethyl)-1H-benzimidazole-5-carboxamide

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Chemical information

Composition
Formula: C22H25ClN4O / Number of atoms: 53 / Formula weight: 396.913 / Formal charge: 0
Others

3jzf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JZK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JZF
History
Create componentSep 29, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / 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 11.02Clc1ccccc1CNc3nc2cc(ccc2n3CC4CCCCC4)C(=O)N
CACTVS 3.352NC(=O)c1ccc2n(CC3CCCCC3)c(NCc4ccccc4Cl)nc2c1
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CNc2nc3cc(ccc3n2CC4CCCCC4)C(=O)N)Cl

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SMILES CANONICAL

CACTVS 3.352NC(=O)c1ccc2n(CC3CCCCC3)c(NCc4ccccc4Cl)nc2c1
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CNc2nc3cc(ccc3n2CC4CCCCC4)C(=O)N)Cl

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InChI

InChI 1.03InChI=1S/C22H25ClN4O/c23-18-9-5-4-8-17(18)13-25-22-26-19-12-16(21(24)28)10-11-20(19)27(22)14-15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13-14H2,(H2,24,28)(H,25,26)

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InChIKey

InChI 1.03DGENNQRBHYDWGG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.022-[(2-chlorobenzyl)amino]-1-(cyclohexylmethyl)-1H-benzimidazole-5-carboxamide
OpenEye OEToolkits 1.6.12-[(2-chlorophenyl)methylamino]-1-(cyclohexylmethyl)benzimidazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-3jzf:
Crystal structure of biotin carboxylase from E. Coli in complex with benzimidazoles series

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