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- ChemComp-AVZ: (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-imidazol-4-yl)ethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: AVZ
NameName: (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-imidazol-4-yl)ethyl]azanium

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Chemical information

Composition
Formula: C18H19ClN3 / Number of atoms: 41 / Formula weight: 312.817 / Formal charge: 1
Others

5oue

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AVZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OUE
History
Create componentAug 24, 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 3.385Clc1cc(C[NH2+]CCc2c[nH]cn2)ccc1c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(cc2Cl)C[NH2+]CCc3c[nH]cn3

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SMILES CANONICAL

CACTVS 3.385Clc1cc(C[NH2+]CCc2c[nH]cn2)ccc1c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(cc2Cl)C[NH2+]CCc3c[nH]cn3

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InChI

InChI 1.03InChI=1S/C18H18ClN3/c19-18-10-14(11-20-9-8-16-12-21-13-22-16)6-7-17(18)15-4-2-1-3-5-15/h1-7,10,12-13,20H,8-9,11H2,(H,21,22)/p+1

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InChIKey

InChI 1.03ZDZNMCURGFHPDK-UHFFFAOYSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-imidazol-4-yl)ethyl]azanium

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PDB entries

Showing all 1 items

PDB-5oue:
The crystal structure of CK2alpha in complex with compound 20

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