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- ChemComp-QLW: N,N-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin-1-ium-4-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: QLW
NameName: N,N-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin-1-ium-4-amine

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Chemical information

Composition
Formula: C22H25N2 / Number of atoms: 49 / Formula weight: 317.447 / Formal charge: 1
Others

4cga

Type: non-polymer / PDB classification: HETAIN / Three letter code: QLW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CGA
History
Create componentNov 21, 2013
Initial releaseJan 15, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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 12.01N(c1cc[n+](cc1)Cc2ccc(cc2)CCc3ccccc3)(C)C
CACTVS 3.385CN(C)c1cc[n+](Cc2ccc(CCc3ccccc3)cc2)cc1
OpenEye OEToolkits 1.9.2CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CN(C)c1cc[n+](Cc2ccc(CCc3ccccc3)cc2)cc1
OpenEye OEToolkits 1.9.2CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCc3ccccc3

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InChI

InChI 1.03InChI=1S/C22H25N2/c1-23(2)22-14-16-24(17-15-22)18-21-12-10-20(11-13-21)9-8-19-6-4-3-5-7-19/h3-7,10-17H,8-9,18H2,1-2H3/q+1

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InChIKey

InChI 1.03NVUQPNNHWAKUOG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(dimethylamino)-1-[4-(2-phenylethyl)benzyl]pyridinium
OpenEye OEToolkits 1.9.2N,N-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin-1-ium-4-amine

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PDB entries

Showing all 1 items

PDB-4cga:
Human choline kinase a1 in complex with compound 5

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