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- ChemComp-ISQ: ISOQUINOLINE -

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Basic information

EntryDatabase: PDB chemical components / ID: ISQ
NameName: isoquinoline

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Chemical information

Composition
Formula: C9H7N / Number of atoms: 17 / Formula weight: 129.159 / Formal charge: 0
Others

1gdk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ISQ / Model coordinates PDB-ID: 1GDK
History
Create componentJul 8, 1999
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 10.04n2ccc1c(cccc1)c2
CACTVS 3.341c1ccc2cnccc2c1
OpenEye OEToolkits 1.5.0c1ccc2cnccc2c1

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SMILES CANONICAL

CACTVS 3.341c1ccc2cnccc2c1
OpenEye OEToolkits 1.5.0c1ccc2cnccc2c1

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InChI

InChI 1.03InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

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InChIKey

InChI 1.03AWJUIBRHMBBTKR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04isoquinoline
OpenEye OEToolkits 1.5.0isoquinoline

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PDB entries

Showing all 4 items

PDB-1gdk:
CRYSTAL STRUCTURE OF FERRIC COMPLEXES OF THE YELLOW LUPIN LEGHEMOGLOBIN WITH ISOQUINOLINE AT 1.8 ANGSTROMS RESOLUTION (RUSSIAN)

PDB-4xrf:
Crystal structure of MepR like protein complexed with pseudoligands

PDB-6f14:
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24)

PDB-6ypp:
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with PKI (5-24). Soaking of aminofasudil and displacing it with the fragment isoquinoline.

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