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- ChemComp-5IQ: ISOQUINOLIN-5-AMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 5IQ
NameName: isoquinolin-5-amine / Synonyms: 5-AMINOISOQUINOLINE

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Chemical information

Composition
Formula: C9H8N2 / Number of atoms: 19 / Formula weight: 144.173 / Formal charge: 0
Others

2f2t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5IQ / Model coordinates PDB-ID: 2F2T
History
Create componentNov 18, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / NMRShiftDB / 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 10.04n2ccc1c(cccc1N)c2
CACTVS 3.341Nc1cccc2cnccc12
OpenEye OEToolkits 1.5.0c1cc2cnccc2c(c1)N

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SMILES CANONICAL

CACTVS 3.341Nc1cccc2cnccc12
OpenEye OEToolkits 1.5.0c1cc2cnccc2c(c1)N

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InChI

InChI 1.03InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2

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InChIKey

InChI 1.03DTVYNUOOZIKEEX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04isoquinolin-5-amine
OpenEye OEToolkits 1.5.0isoquinolin-5-amine

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PDB entries

Showing all 2 items

PDB-2f2t:
Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.7 A resolution with 5-Aminoisoquinoline bound

PDB-4yp0:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 5-aminoisoquinoline (Chem 79)

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