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- ChemComp-A4Q: [3-chloranyl-4-(2-ethylphenyl)phenyl]methanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: A4Q
NameName: [3-chloranyl-4-(2-ethylphenyl)phenyl]methanamine

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Chemical information

Composition
Formula: C15H16ClN / Number of atoms: 33 / Formula weight: 245.747 / Formal charge: 0
Others

5orj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A4Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ORJ
History
Create componentAug 16, 2017
Initial releaseFeb 28, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385CCc1ccccc1c2ccc(CN)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)CN

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SMILES CANONICAL

CACTVS 3.385CCc1ccccc1c2ccc(CN)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)CN

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InChI

InChI 1.03InChI=1S/C15H16ClN/c1-2-12-5-3-4-6-13(12)14-8-7-11(10-17)9-15(14)16/h3-9H,2,10,17H2,1H3

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InChIKey

InChI 1.03VCAZMKAHPZWESR-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5orj:
The crystal structure of CK2alpha in complex with compound 3

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