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- ChemComp-B5W: (3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium -

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Basic information

EntryDatabase: PDB chemical components / ID: B5W
NameName: (3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium

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Chemical information

Composition
Formula: C22H23ClN / Number of atoms: 47 / Formula weight: 336.878 / Formal charge: 1
Others

6eii

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B5W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EII
History
Create componentSep 19, 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 3.385Clc1cc(C[NH2+]CCCc2ccccc2)ccc1c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCC[NH2+]Cc2ccc(c(c2)Cl)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385Clc1cc(C[NH2+]CCCc2ccccc2)ccc1c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCC[NH2+]Cc2ccc(c(c2)Cl)c3ccccc3

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InChI

InChI 1.03InChI=1S/C22H22ClN/c23-22-16-19(13-14-21(22)20-11-5-2-6-12-20)17-24-15-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-14,16,24H,7,10,15,17H2/p+1

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InChIKey

InChI 1.03IAHQDSBGJLCLQL-UHFFFAOYSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium

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PDB entries

Showing all 1 items

PDB-6eii:
The crystal structure of CK2alpha in complex with compound 18

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