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- ChemComp-IQS: N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: IQS
NameName: N-[2-(methylamino)ethyl]-5-isoquinolinesulfonamide / Synonyms: H-8

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Chemical information

Composition
Formula: C12H15N3O2S / Number of atoms: 33 / Formula weight: 265.331 / Formal charge: 0
Others

1yds

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IQS / Model coordinates PDB-ID: 1YDS
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)NCCNC
CACTVS 3.341CNCCN[S](=O)(=O)c1cccc2cnccc12
OpenEye OEToolkits 1.5.0CNCCNS(=O)(=O)c1cccc2c1ccnc2

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SMILES CANONICAL

CACTVS 3.341CNCCN[S](=O)(=O)c1cccc2cnccc12
OpenEye OEToolkits 1.5.0CNCCNS(=O)(=O)c1cccc2c1ccnc2

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InChI

InChI 1.03InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3

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InChIKey

InChI 1.03PJWUXKNZVMEPPH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide
OpenEye OEToolkits 1.5.0N-(2-methylaminoethyl)isoquinoline-5-sulfonamide

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PDB entries

Showing all 1 items

PDB-1yds:
Structure of CAMP-dependent protein kinase, alpha-catalytic subunit in complex with H8 protein kinase inhibitor [N-(2-methylamino)ethyl]-5-isoquinolinesulfonamide

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