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- ChemComp-KF9: 3-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-oxo-1,4-dihydrop... -

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Basic information

EntryDatabase: PDB chemical components / ID: KF9
NameName: 3-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-oxo-1,4-dihydropyridazin-3-yl]-1H-pyrazol-1-yl}benzonitrile

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Chemical information

Composition
Formula: C21H11F2N5O3 / Number of atoms: 42 / Formula weight: 419.341 / Formal charge: 0
Others

5skf

Type: non-polymer / PDB classification: HETAIN / Three letter code: KF9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SKF
History
Create componentFeb 3, 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 12.01N#Cc1cc(ccc1)n1nccc1C1=NN(C=CC1=O)c1cccc2OC(F)(F)Oc12
CACTVS 3.385FC1(F)Oc2cccc(N3C=CC(=O)C(=N3)c4ccnn4c5cccc(c5)C#N)c2O1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc5c4OC(O5)(F)F)C#N

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SMILES CANONICAL

CACTVS 3.385FC1(F)Oc2cccc(N3C=CC(=O)C(=N3)c4ccnn4c5cccc(c5)C#N)c2O1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc5c4OC(O5)(F)F)C#N

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InChI

InChI 1.03InChI=1S/C21H11F2N5O3/c22-21(23)30-18-6-2-5-16(20(18)31-21)27-10-8-17(29)19(26-27)15-7-9-25-28(15)14-4-1-3-13(11-14)12-24/h1-11H

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InChIKey

InChI 1.03KRTQYDGONIWUTF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-oxo-1,4-dihydropyridazin-3-yl]-1H-pyrazol-1-yl}benzonitrile
OpenEye OEToolkits 2.0.73-[5-[1-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-4-oxidanylidene-pyridazin-3-yl]pyrazol-1-yl]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-5skf:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1(=NN(C=CC1=O)c2cccc3c2OC(O3)(F)F)c4ccnn4c5cccc(c5)C#N, micromolar IC50=0.080428

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