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- ChemComp-QYB: 3-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: QYB
NameName: 3-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
Synonyms: 3-phenyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C11H8N4O / Number of atoms: 24 / Formula weight: 212.207 / Formal charge: 0
Others

7a52

Type: non-polymer / PDB classification: HETAIN / Three letter code: QYB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A52
History
Create componentAug 20, 2020
Modify synonymsMar 13, 2021
Initial releaseJun 30, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / ZINC / 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 3.385O=C1NC=Nc2n[nH]c(c3ccccc3)c12
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c3c(n[nH]2)N=CNC3=O

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SMILES CANONICAL

CACTVS 3.385O=C1NC=Nc2n[nH]c(c3ccccc3)c12
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c3c(n[nH]2)N=CNC3=O

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InChI

InChI 1.03InChI=1S/C11H8N4O/c16-11-8-9(7-4-2-1-3-5-7)14-15-10(8)12-6-13-11/h1-6H,(H2,12,13,14,15,16)

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InChIKey

InChI 1.03KCPLJPHQKPGNHT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7a52:
Structure of DYRK1A in complex with compound 6

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