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- ChemComp-9CJ: 2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9CJ
NameName: 2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid

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Chemical information

Composition
Formula: C21H18N2O5 / Number of atoms: 46 / Formula weight: 378.378 / Formal charge: 0
Others

5a80

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9CJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A80
History
Create componentJul 11, 2015
Initial releaseJan 13, 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

CACTVS 3.385COc1cccc(CC(=O)Nc2ccc(O)c(c2)c3cc(ccn3)C(O)=O)c1
OpenEye OEToolkits 1.7.6COc1cccc(c1)CC(=O)Nc2ccc(c(c2)c3cc(ccn3)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385COc1cccc(CC(=O)Nc2ccc(O)c(c2)c3cc(ccn3)C(O)=O)c1
OpenEye OEToolkits 1.7.6COc1cccc(c1)CC(=O)Nc2ccc(c(c2)c3cc(ccn3)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C21H18N2O5/c1-28-16-4-2-3-13(9-16)10-20(25)23-15-5-6-19(24)17(12-15)18-11-14(21(26)27)7-8-22-18/h2-9,11-12,24H,10H2,1H3,(H,23,25)(H,26,27)

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InChIKey

InChI 1.03QSWJSOQQNWMPME-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5a80:
Crystal structure of human JMJD2A in complex with compound 40

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