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- ChemComp-4XG: 2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 4XG
NameName: 2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine

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Chemical information

Composition
Formula: C14H23N3 / Number of atoms: 40 / Formula weight: 233.353 / Formal charge: 0
Others

5bzp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4XG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BZP
History
Create componentJun 17, 2015
Initial releaseJun 29, 2016
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 12.01C1N(Cc2c(C1)cccc2N)CCCN(C)C
CACTVS 3.385CN(C)CCCN1CCc2cccc(N)c2C1
OpenEye OEToolkits 1.9.2CN(C)CCCN1CCc2cccc(c2C1)N

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SMILES CANONICAL

CACTVS 3.385CN(C)CCCN1CCc2cccc(N)c2C1
OpenEye OEToolkits 1.9.2CN(C)CCCN1CCc2cccc(c2C1)N

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InChI

InChI 1.03InChI=1S/C14H23N3/c1-16(2)8-4-9-17-10-7-12-5-3-6-14(15)13(12)11-17/h3,5-6H,4,7-11,15H2,1-2H3

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InChIKey

InChI 1.03HWRKGGXCPROGGI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
OpenEye OEToolkits 1.9.22-[3-(dimethylamino)propyl]-3,4-dihydro-1H-isoquinolin-8-amine

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PDB entries

Showing all 1 items

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

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