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- ChemComp-I5S: ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)... -

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Basic information

EntryDatabase: PDB chemical components / ID: I5S
NameName: isoquinoline-5-sulfonic acid (2-(2-(4-chlorobenzyloxy)ethylamino)ethyl)amide

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Chemical information

Composition
Formula: C20H22ClN3O3S / Number of atoms: 50 / Formula weight: 419.925 / Formal charge: 0
Others

2c1a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I5S / Model coordinates PDB-ID: 2C1A
History
Create componentSep 12, 2005
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 10.04Clc1ccc(cc1)COCCNCCNS(=O)(=O)c2cccc3c2ccnc3
CACTVS 3.341Clc1ccc(COCCNCCN[S](=O)(=O)c2cccc3cnccc23)cc1
OpenEye OEToolkits 1.5.0c1cc2cnccc2c(c1)S(=O)(=O)NCCNCCOCc3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1ccc(COCCNCCN[S](=O)(=O)c2cccc3cnccc23)cc1
OpenEye OEToolkits 1.5.0c1cc2cnccc2c(c1)S(=O)(=O)NCCNCCOCc3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2

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InChIKey

InChI 1.03AUHWQSZMVMMRLM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[2-({2-[(4-chlorobenzyl)oxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide
OpenEye OEToolkits 1.5.0N-[2-[2-[(4-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide

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PDB entries

Showing all 3 items

PDB-2c1a:
Structure of cAMP-dependent protein kinase complexed with Isoquinoline-5-sulfonic acid (2-(2-(4-chlorobenzyloxy)ethylamino) ethyl)amide

PDB-2jdo:
STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY) ETHYLAMINO)ETHYL)AMIDE

PDB-2jdt:
Structure of PKA-PKB chimera complexed with ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY) ETHYLAMINO)ETHYL)AMIDE

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