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- ChemComp-JOO: 3-[1-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: JOO
NameName: 3-[1-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one

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Chemical information

Composition
Formula: C20H14F2N4O3S / Number of atoms: 44 / Formula weight: 428.412 / Formal charge: 0
Others

5sif

Type: non-polymer / PDB classification: HETAIN / Three letter code: JOO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SIF
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
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

ACDLabs 12.01CS(=O)(=O)c1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cc(F)ccc1F
CACTVS 3.385C[S](=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cc(F)ccc4F
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cc(ccc4F)F

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cc(F)ccc4F
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cc(ccc4F)F

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InChI

InChI 1.03InChI=1S/C20H14F2N4O3S/c1-30(28,29)15-4-2-3-14(12-15)25-10-8-19(27)20(24-25)17-7-9-23-26(17)18-11-13(21)5-6-16(18)22/h2-12H,1H3

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InChIKey

InChI 1.03IGNVDUCPAMHXJG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[1-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits 2.0.73-[2-[2,5-bis(fluoranyl)phenyl]pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one

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PDB entries

Showing all 1 items

PDB-5sif:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1=CN(N=C(C1=O)c2ccnn2c3cc(ccc3F)F)c4cc(ccc4)[S](=O)(=O)C, micromolar IC50=0.049318

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