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- ChemComp-MUJ: 5-{3-methoxy-4-[(4-methoxybenzyl)oxy]benzyl}pyrimidine-2,4-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: MUJ
NameName: 5-{3-methoxy-4-[(4-methoxybenzyl)oxy]benzyl}pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C20H22N4O3 / Number of atoms: 49 / Formula weight: 366.414 / Formal charge: 0
Others

4at5

Type: non-polymer / PDB classification: HETAIN / Three letter code: MUJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AT5
History
Create componentMay 3, 2012
Modify descriptorSep 5, 2014
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 12.01n1c(N)c(cnc1N)Cc3ccc(OCc2ccc(OC)cc2)c(OC)c3
CACTVS 3.385COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
OpenEye OEToolkits 1.9.2COc1ccc(cc1)COc2ccc(cc2OC)Cc3cnc(nc3N)N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
OpenEye OEToolkits 1.9.2COc1ccc(cc1)COc2ccc(cc2OC)Cc3cnc(nc3N)N

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InChI

InChI 1.03InChI=1S/C20H22N4O3/c1-25-16-6-3-13(4-7-16)12-27-17-8-5-14(10-18(17)26-2)9-15-11-23-20(22)24-19(15)21/h3-8,10-11H,9,12H2,1-2H3,(H4,21,22,23,24)

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InChIKey

InChI 1.03MYQAUKPBNJWPIE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{3-methoxy-4-[(4-methoxybenzyl)oxy]benzyl}pyrimidine-2,4-diamine
OpenEye OEToolkits 1.9.25-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine

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PDB entries

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PDB-4at5:
CRYSTAL STRUCTURE OF TRKB KINASE DOMAIN IN COMPLEX WITH GW2580

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