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- ChemComp-4XM: 2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoqu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4XM
NameName: 2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine

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Chemical information

Composition
Formula: C17H26N2O2 / Number of atoms: 47 / Formula weight: 290.401 / Formal charge: 0
Others

5bzr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4XM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BZR
History
Create componentJun 17, 2015
Initial releaseJun 29, 2016
External linksUniChem / ChemSpider / PubChem / 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)cccc2N)CCCOC3CCOCC3
CACTVS 3.385Nc1cccc2CCN(CCCOC3CCOCC3)Cc12
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)N)CN(CC2)CCCOC3CCOCC3

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SMILES CANONICAL

CACTVS 3.385Nc1cccc2CCN(CCCOC3CCOCC3)Cc12
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)N)CN(CC2)CCCOC3CCOCC3

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InChI

InChI 1.03InChI=1S/C17H26N2O2/c18-17-4-1-3-14-5-9-19(13-16(14)17)8-2-10-21-15-6-11-20-12-7-15/h1,3-4,15H,2,5-13,18H2

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InChIKey

InChI 1.03XCARWFGYJXOJRR-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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