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- ChemComp-EV4: 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbu... -

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Basic information

EntryDatabase: PDB chemical components / ID: EV4
NameName: 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide

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Chemical information

Composition
Formula: C18H25ClN4O / Number of atoms: 49 / Formula weight: 348.87 / Formal charge: 0
Others

3msk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EV4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MSK
History
Create componentMay 4, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 12.01Clc1cc2nc(N)n(c2cc1)CCCC(=O)N(C3CCCCC3)C
CACTVS 3.370CN(C1CCCCC1)C(=O)CCCn2c(N)nc3cc(Cl)ccc23
OpenEye OEToolkits 1.7.0CN(C1CCCCC1)C(=O)CCCn2c3ccc(cc3nc2N)Cl

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SMILES CANONICAL

CACTVS 3.370CN(C1CCCCC1)C(=O)CCCn2c(N)nc3cc(Cl)ccc23
OpenEye OEToolkits 1.7.0CN(C1CCCCC1)C(=O)CCCn2c3ccc(cc3nc2N)Cl

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InChI

InChI 1.03InChI=1S/C18H25ClN4O/c1-22(14-6-3-2-4-7-14)17(24)8-5-11-23-16-10-9-13(19)12-15(16)21-18(23)20/h9-10,12,14H,2-8,11H2,1H3,(H2,20,21)

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InChIKey

InChI 1.03UIWHCBCBZBYNDS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide
OpenEye OEToolkits 1.7.04-(2-azanyl-5-chloro-benzimidazol-1-yl)-N-cyclohexyl-N-methyl-butanamide

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PDB entries

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PDB-3msk:
Fragment Based Discovery and Optimisation of BACE-1 Inhibitors

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