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- ChemComp-6TX: 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium -

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Basic information

EntryDatabase: PDB chemical components / ID: 6TX
NameName: 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium

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Chemical information

Composition
Formula: C14H20N3O2S / Number of atoms: 40 / Formula weight: 294.393 / Formal charge: 1
Others

5lcr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6TX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LCR
History
Create componentJun 22, 2016
Initial releaseJan 17, 2018
External linksUniChem / ChemSpider / 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 3.385CCCN(CC[NH3+])[S](=O)(=O)c1cccc2cnccc12
OpenEye OEToolkits 2.0.5CCCN(CC[NH3+])S(=O)(=O)c1cccc2c1ccnc2

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SMILES CANONICAL

CACTVS 3.385CCCN(CC[NH3+])[S](=O)(=O)c1cccc2cnccc12
OpenEye OEToolkits 2.0.5CCCN(CC[NH3+])S(=O)(=O)c1cccc2c1ccnc2

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InChI

InChI 1.03InChI=1S/C14H19N3O2S/c1-2-9-17(10-7-15)20(18,19)14-5-3-4-12-11-16-8-6-13(12)14/h3-6,8,11H,2,7,9-10,15H2,1H3/p+1

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InChIKey

InChI 1.03KYMSHJLROPBLLU-UHFFFAOYSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium

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PDB entries

Showing all 2 items

PDB-5lcr:
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative (Ligand 04)

PDB-6yqj:
Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium (soaked)

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