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- ChemComp-B4K: ~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: B4K
NameName: ~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide

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Chemical information

Composition
Formula: C14H12N4O3 / Number of atoms: 33 / Formula weight: 284.27 / Formal charge: 0
Others

5oy4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B4K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OY4
History
Create componentSep 8, 2017
Initial releaseNov 1, 2017
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 3.385CC(=O)Nc1n[nH]c2nc(ccc12)c3ccc(O)c(O)c3
OpenEye OEToolkits 2.0.6CC(=O)Nc1c2ccc(nc2[nH]n1)c3ccc(c(c3)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1n[nH]c2nc(ccc12)c3ccc(O)c(O)c3
OpenEye OEToolkits 2.0.6CC(=O)Nc1c2ccc(nc2[nH]n1)c3ccc(c(c3)O)O

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InChI

InChI 1.03InChI=1S/C14H12N4O3/c1-7(19)15-13-9-3-4-10(16-14(9)18-17-13)8-2-5-11(20)12(21)6-8/h2-6,20-21H,1H3,(H2,15,16,17,18,19)

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InChIKey

InChI 1.03ZIVJGKMCTSKCAR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-5oy4:
GSK3beta complex with N-(6-(3,4-dihydroxyphenyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)acetamide

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