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- ChemComp-2LK: 1-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole -

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Basic information

EntryDatabase: PDB chemical components / ID: 2LK
NameName: 1-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole

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Chemical information

Composition
Formula: C19H16ClN3O / Number of atoms: 40 / Formula weight: 337.803 / Formal charge: 0
Others

4nr4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2LK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NR4
History
Create componentNov 27, 2013
Initial releaseDec 18, 2013
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 12.01Clc1ccc(cc1)Cn2c4c(nc2)cc(c3c(onc3C)C)cc4
CACTVS 3.385Cc1onc(C)c1c2ccc3n(Cc4ccc(Cl)cc4)cnc3c2
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2ccc3c(c2)ncn3Cc4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1c2ccc3n(Cc4ccc(Cl)cc4)cnc3c2
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2ccc3c(c2)ncn3Cc4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C19H16ClN3O/c1-12-19(13(2)24-22-12)15-5-8-18-17(9-15)21-11-23(18)10-14-3-6-16(20)7-4-14/h3-9,11H,10H2,1-2H3

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InChIKey

InChI 1.03WPKUYRYYDUHEAQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole
OpenEye OEToolkits 1.7.64-[1-[(4-chlorophenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

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PDB entries

Showing all 1 items

PDB-4nr4:
Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand

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