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- ChemComp-IQU: N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: IQU
NameName: N-(2-aminoethyl)isoquinoline-5-sulfonamide

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Chemical information

Composition
Formula: C11H13N3O2S / Number of atoms: 30 / Formula weight: 251.305 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: IQU
History
Create componentApr 18, 2006
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=S(=O)(c1cccc2c1ccnc2)NCCN
CACTVS 3.341NCCN[S](=O)(=O)c1cccc2cnccc12
OpenEye OEToolkits 1.5.0c1cc2cnccc2c(c1)S(=O)(=O)NCCN

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SMILES CANONICAL

CACTVS 3.341NCCN[S](=O)(=O)c1cccc2cnccc12
OpenEye OEToolkits 1.5.0c1cc2cnccc2c(c1)S(=O)(=O)NCCN

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InChI

InChI 1.03InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2

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InChIKey

InChI 1.03DCVZSHVZGVWQKV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(2-aminoethyl)isoquinoline-5-sulfonamide
OpenEye OEToolkits 1.5.0N-(2-aminoethyl)isoquinoline-5-sulfonamide

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PDB entries

Showing all 3 items

PDB-2cke:
Human death-associated DRP-1 kinase in complex with inhibitor

PDB-5m0b:
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a short-chained N-(2-aminoethyl)isoquinoline-5-sulfonamide) Fasudil-derivative (Ligand 03)

PDB-6ynb:
Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with short-chain Fasudil-derivative N-(2-aminoethyl)isoquinoline-5-sulfonamide (soaked)

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