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- ChemComp-AUT: [3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: AUT
NameName: [3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methanamine

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Chemical information

Composition
Formula: C15H15Cl2N / Number of atoms: 33 / Formula weight: 280.192 / Formal charge: 0
Others

5otz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AUT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OTZ
History
Create componentAug 23, 2017
Other modificationAug 23, 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 3.385CCc1ccccc1c2c(Cl)cc(CN)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2c(cc(cc2Cl)CN)Cl

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SMILES CANONICAL

CACTVS 3.385CCc1ccccc1c2c(Cl)cc(CN)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2c(cc(cc2Cl)CN)Cl

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InChI

InChI 1.03InChI=1S/C15H15Cl2N/c1-2-11-5-3-4-6-12(11)15-13(16)7-10(9-18)8-14(15)17/h3-8H,2,9,18H2,1H3

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InChIKey

InChI 1.03ADAAVRXXVZLMDK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methanamine

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PDB entries

Showing all 1 items

PDB-5otz:
The crystal structure of CK2alpha in complex with compound 1

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