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- ChemComp-RKN: (3-chloranyl-4-phenyl-phenyl)methyl-methyl-azanium -

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Basic information

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

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Chemical information

Composition
Formula: C14H15ClN / Number of atoms: 31 / Formula weight: 232.729 / Formal charge: 1
Others

5mp8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RKN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MP8
History
Create componentDec 16, 2016
Initial releaseMay 24, 2017
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 3.385C[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2
OpenEye OEToolkits 2.0.6C[NH2+]Cc1ccc(c(c1)Cl)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385C[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2
OpenEye OEToolkits 2.0.6C[NH2+]Cc1ccc(c(c1)Cl)c2ccccc2

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InChI

InChI 1.03InChI=1S/C14H14ClN/c1-16-10-11-7-8-13(14(15)9-11)12-5-3-2-4-6-12/h2-9,16H,10H2,1H3/p+1

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InChIKey

InChI 1.03MDDYEXZTZUUWBH-UHFFFAOYSA-O

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5mp8:
Crystal Structure of CK2alpha with ZT0432 bound

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