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- ChemComp-K1I: 3-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrazol-5-yl]-1-[3... -

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Basic information

EntryDatabase: PDB chemical components / ID: K1I
NameName: 3-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one

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Chemical information

Composition
Formula: C21H14F2N4O5S / Number of atoms: 47 / Formula weight: 472.421 / Formal charge: 0
Others

5sje

Type: non-polymer / PDB classification: HETAIN / Three letter code: K1I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SJE
History
Create componentFeb 2, 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)c1ccnn1c1cccc2OC(F)(F)Oc12
CACTVS 3.385C[S](=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5OC(F)(F)Oc45
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5c4OC(O5)(F)F

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5OC(F)(F)Oc45
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5c4OC(O5)(F)F

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InChI

InChI 1.03InChI=1S/C21H14F2N4O5S/c1-33(29,30)14-5-2-4-13(12-14)26-11-9-17(28)19(25-26)15-8-10-24-27(15)16-6-3-7-18-20(16)32-21(22,23)31-18/h2-12H,1H3

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InChIKey

InChI 1.03AXMCJHYRGLVVQS-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5sje:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C2(=NN(c1cccc(c1)[S](=O)(=O)C)C=CC2=O)c3ccnn3c4cccc5c4OC(O5)(F)F, micromolar IC50=0.029598

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