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- ChemComp-BJN: 2-pyridin-3-ylethylazanium -

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Basic information

EntryDatabase: PDB chemical components / ID: BJN
NameName: 2-pyridin-3-ylethylazanium

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Chemical information

Composition
Formula: C7H11N2 / Number of atoms: 20 / Formula weight: 123.176 / Formal charge: 1
Others

5n3b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BJN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N3B
History
Create componentOct 6, 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 3.385[NH3+]CCc1cccnc1
OpenEye OEToolkits 2.0.6c1cc(cnc1)CC[NH3+]

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SMILES CANONICAL

CACTVS 3.385[NH3+]CCc1cccnc1
OpenEye OEToolkits 2.0.6c1cc(cnc1)CC[NH3+]

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InChI

InChI 1.03InChI=1S/C7H10N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4,8H2/p+1

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InChIKey

InChI 1.03NAHHNSMHYCLMON-UHFFFAOYSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-pyridin-3-ylethylazanium

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PDB entries

Showing all 1 items

PDB-5n3b:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(pyridin-3-yl)ethanamine

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