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- ChemComp-AQ8: ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(4-methoxy-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: AQ8
NameName: ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(4-methoxy-1~{H}-benzimidazol-2-yl)ethanamine

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Chemical information

Composition
Formula: C25H26ClN3O / Number of atoms: 56 / Formula weight: 419.946 / Formal charge: 0
Others

5oth

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AQ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OTH
History
Create componentAug 22, 2017
Initial releaseFeb 28, 2018
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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]c4cccc(OC)c4n3)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4cccc(c4n3)OC

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SMILES CANONICAL

CACTVS 3.385CCc1ccccc1c2ccc(CNCCc3[nH]c4cccc(OC)c4n3)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4cccc(c4n3)OC

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InChI

InChI 1.03InChI=1S/C25H26ClN3O/c1-3-18-7-4-5-8-19(18)20-12-11-17(15-21(20)26)16-27-14-13-24-28-22-9-6-10-23(30-2)25(22)29-24/h4-12,15,27H,3,13-14,16H2,1-2H3,(H,28,29)

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InChIKey

InChI 1.03BBCQBZAKORODMM-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5oth:
The crystal structure of CK2alpha in complex with compound 26

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