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- ChemComp-4X6: 2-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 4X6
NameName: 2-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine

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Chemical information

Composition
Formula: C10H14N2 / Number of atoms: 26 / Formula weight: 162.232 / Formal charge: 0
Others

5bzg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4X6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BZG
History
Create componentJun 16, 2015
Initial releaseJun 29, 2016
External linksUniChem / ChemSpider / 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 12.01C1N(Cc2c(C1)c(N)ccc2)C
CACTVS 3.385CN1CCc2c(N)cccc2C1
OpenEye OEToolkits 1.9.2CN1CCc2c(cccc2N)C1

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SMILES CANONICAL

CACTVS 3.385CN1CCc2c(N)cccc2C1
OpenEye OEToolkits 1.9.2CN1CCc2c(cccc2N)C1

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InChI

InChI 1.03InChI=1S/C10H14N2/c1-12-6-5-9-8(7-12)3-2-4-10(9)11/h2-4H,5-7,11H2,1H3

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InChIKey

InChI 1.03OXWNTTVDTPIYRD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine
OpenEye OEToolkits 1.9.22-methyl-3,4-dihydro-1H-isoquinolin-5-amine

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PDB entries

Showing all 1 items

PDB-5bzg:
Crystal structure of the murine CD44 hyaluronan binding domain complex with a small molecule

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