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- ChemComp-4WU: 1,2,3,4-tetrahydroisoquinolin-8-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 4WU
NameName: 1,2,3,4-tetrahydroisoquinolin-8-amine

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Chemical information

Composition
Formula: C9H12N2 / Number of atoms: 23 / Formula weight: 148.205 / Formal charge: 0
Others

5bzi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4WU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BZI
History
Create componentJun 15, 2015
Initial releaseJun 29, 2016
External linksUniChem / ChemSpider / CompTox / PubChem / 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 12.01C1CNCc2c1cccc2N
CACTVS 3.385Nc1cccc2CCNCc12
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)N)CNCC2

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SMILES CANONICAL

CACTVS 3.385Nc1cccc2CCNCc12
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)N)CNCC2

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InChI

InChI 1.03InChI=1S/C9H12N2/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-3,11H,4-6,10H2

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InChIKey

InChI 1.03GIIQUGGTGRRQEN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,2,3,4-tetrahydroisoquinolin-8-amine
OpenEye OEToolkits 1.9.21,2,3,4-tetrahydroisoquinolin-8-amine

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PDB entries

Showing all 1 items

PDB-5bzi:
Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule

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