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- ChemComp-6TV: ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 6TV
NameName: ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide

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Chemical information

Composition
Formula: C14H19N3O2S / Number of atoms: 39 / Formula weight: 293.385 / Formal charge: 0
Others

5lcq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6TV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LCQ
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 3.385CCCNCCN[S](=O)(=O)c1cccc2cnccc12
OpenEye OEToolkits 2.0.5CCCNCCNS(=O)(=O)c1cccc2c1ccnc2

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SMILES CANONICAL

CACTVS 3.385CCCNCCN[S](=O)(=O)c1cccc2cnccc12
OpenEye OEToolkits 2.0.5CCCNCCNS(=O)(=O)c1cccc2c1ccnc2

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InChI

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

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InChIKey

InChI 1.03CKDFSYRDWGXMGE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide

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PDB entries

Showing all 2 items

PDB-5lcq:
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative (Ligand 05)

PDB-6yqi:
Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked)

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