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- ChemComp-E0J: 2-[(4-methoxy-2-methylphenoxy)methyl]pyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: E0J
NameName: 2-[(4-methoxy-2-methylphenoxy)methyl]pyridine

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Chemical information

Composition
Formula: C14H15NO2 / Number of atoms: 32 / Formula weight: 229.274 / Formal charge: 0
Others

6bnr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E0J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BNR
History
Create componentNov 20, 2017
Initial releaseSep 5, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01c1(ccc(c(C)c1)OCc2ccccn2)OC
CACTVS 3.385COc1ccc(OCc2ccccn2)c(C)c1
OpenEye OEToolkits 2.0.6Cc1cc(ccc1OCc2ccccn2)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(OCc2ccccn2)c(C)c1
OpenEye OEToolkits 2.0.6Cc1cc(ccc1OCc2ccccn2)OC

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InChI

InChI 1.03InChI=1S/C14H15NO2/c1-11-9-13(16-2)6-7-14(11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3

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InChIKey

InChI 1.03IJQMLIQZWDSRCW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(4-methoxy-2-methylphenoxy)methyl]pyridine
OpenEye OEToolkits 2.0.62-[(4-methoxy-2-methyl-phenoxy)methyl]pyridine

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PDB entries

Showing all 1 items

PDB-6bnr:
Carbonmonoxy hemoglobin in complex with the antisickling agent 5-methoxy-2-(pyridin-2-ylmethoxy)benzaldehyde (INN310)

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