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- ChemComp-7WH: 2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carbox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7WH
NameName: 2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid

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Chemical information

Composition
Formula: C15H14N2O5 / Number of atoms: 36 / Formula weight: 302.282 / Formal charge: 0
Others

5a7o

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7WH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A7O
History
Create componentJul 9, 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 3.385COCC(=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O
OpenEye OEToolkits 1.7.6COCC(=O)Nc1ccc(c(c1)c2cc(ccn2)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385COCC(=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O
OpenEye OEToolkits 1.7.6COCC(=O)Nc1ccc(c(c1)c2cc(ccn2)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C15H14N2O5/c1-22-8-14(19)17-10-2-3-13(18)11(7-10)12-6-9(15(20)21)4-5-16-12/h2-7,18H,8H2,1H3,(H,17,19)(H,20,21)

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InChIKey

InChI 1.03HHHINYOXTBYXCI-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5a7o:
Crystal structure of human JMJD2A in complex with compound 42

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