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- ChemComp-Q2Q: 3,5-diphenyl-2-(trifluoromethyl)-6~{H}-pyrazolo[1,5-a]pyrimidin-7-one -

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Basic information

EntryDatabase: PDB chemical components / ID: Q2Q
NameName: 3,5-diphenyl-2-(trifluoromethyl)-6~{H}-pyrazolo[1,5-a]pyrimidin-7-one

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Chemical information

Composition
Formula: C19H12F3N3O / Number of atoms: 38 / Formula weight: 355.313 / Formal charge: 0
Others

8b8u

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q2Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8B8U
History
Create componentOct 12, 2022
Modify formulaOct 19, 2022
Initial releaseFeb 1, 2023
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 3.385FC(F)(F)c1nn2C(=O)CC(=Nc2c1c3ccccc3)c4ccccc4
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)c2c(nn3c2N=C(CC3=O)c4ccccc4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1nn2C(=O)CC(=Nc2c1c3ccccc3)c4ccccc4
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)c2c(nn3c2N=C(CC3=O)c4ccccc4)C(F)(F)F

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InChI

InChI 1.06InChI=1S/C19H12F3N3O/c20-19(21,22)17-16(13-9-5-2-6-10-13)18-23-14(11-15(26)25(18)24-17)12-7-3-1-4-8-12/h1-10H,11H2

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InChIKey

InChI 1.06QLWOIKQIMHVRGX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8ex2:
Crystal structure of JAK2 JH2 (pseudokinase domain) in complex with HTSA3

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