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- ChemComp-AOK: ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methyl-1~... -

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Basic information

EntryDatabase: PDB chemical components / ID: AOK
NameName: ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methyl-1~{H}-benzimidazol-2-yl)ethanamine

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Chemical information

Composition
Formula: C25H26ClN3 / Number of atoms: 55 / Formula weight: 403.947 / Formal charge: 0
Others

5oti

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AOK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OTI
History
Create componentAug 22, 2017
Initial releaseFeb 28, 2018
External linksUniChem / ChemSpider / PubChem / 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 3.385CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(C)cc4n3)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)C

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SMILES CANONICAL

CACTVS 3.385CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(C)cc4n3)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)C

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InChI

InChI 1.03InChI=1S/C25H26ClN3/c1-3-19-6-4-5-7-20(19)21-10-9-18(15-22(21)26)16-27-13-12-25-28-23-11-8-17(2)14-24(23)29-25/h4-11,14-15,27H,3,12-13,16H2,1-2H3,(H,28,29)

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InChIKey

InChI 1.03UEXCZYXPWTVPQM-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methyl-1~{H}-benzimidazol-2-yl)ethanamine

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PDB entries

Showing all 1 items

PDB-5oti:
The crystal structure of CK2alpha in complex with compound 27

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