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- ChemComp-V1M: methyl 5-[(4-methoxy-2-methylphenoxy)methyl]pyridine-2-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: V1M
NameName: methyl 5-[(4-methoxy-2-methylphenoxy)methyl]pyridine-2-carboxylate

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Chemical information

Composition
Formula: C16H17NO4 / Number of atoms: 38 / Formula weight: 287.31 / Formal charge: 0
Others

6xdt

Type: non-polymer / PDB classification: HETAIN / Three letter code: V1M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XDT
History
Create componentJun 12, 2020
Initial releaseDec 2, 2020
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 12.01Cc1cc(OC)ccc1OCc2ccc(nc2)C(=O)OC
CACTVS 3.385COC(=O)c1ccc(COc2ccc(OC)cc2C)cn1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1OCc2ccc(nc2)C(=O)OC)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1ccc(COc2ccc(OC)cc2C)cn1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1OCc2ccc(nc2)C(=O)OC)OC

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InChI

InChI 1.03InChI=1S/C16H17NO4/c1-11-8-13(19-2)5-7-15(11)21-10-12-4-6-14(17-9-12)16(18)20-3/h4-9H,10H2,1-3H3

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InChIKey

InChI 1.03UCQHQVIAEYFBHN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 5-[(4-methoxy-2-methylphenoxy)methyl]pyridine-2-carboxylate
OpenEye OEToolkits 2.0.7methyl 5-[(4-methoxy-2-methyl-phenoxy)methyl]pyridine-2-carboxylate

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PDB entries

Showing all 1 items

PDB-6xdt:
Carbonmonoxy hemoglobin in complex with the antisickling agent methyl 5-((2-formyl-4-methoxyphenoxy)methyl)picolinate

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