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- ChemComp-KHU: N-(3-{3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopyridazin-1(4H)... -

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Basic information

EntryDatabase: PDB chemical components / ID: KHU
NameName: N-(3-{3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopyridazin-1(4H)-yl}phenyl)acetamide

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Chemical information

Composition
Formula: C21H16FN5O2 / Number of atoms: 45 / Formula weight: 389.382 / Formal charge: 0
Others

5skn

Type: non-polymer / PDB classification: HETAIN / Three letter code: KHU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SKN
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 12.01CC(=O)Nc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1ccccc1F
CACTVS 3.385CC(=O)Nc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4F
OpenEye OEToolkits 2.0.7CC(=O)Nc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4F

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4F
OpenEye OEToolkits 2.0.7CC(=O)Nc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4F

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InChI

InChI 1.03InChI=1S/C21H16FN5O2/c1-14(28)24-15-5-4-6-16(13-15)26-12-10-20(29)21(25-26)19-9-11-23-27(19)18-8-3-2-7-17(18)22/h2-13H,1H3,(H,24,28)

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InChIKey

InChI 1.03UROQMGYHXBJWAK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-{3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopyridazin-1(4H)-yl}phenyl)acetamide
OpenEye OEToolkits 2.0.7~{N}-[3-[3-[2-(2-fluorophenyl)pyrazol-3-yl]-4-oxidanylidene-pyridazin-1-yl]phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-5skn:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(nccc1C3=NN(c2cccc(c2)NC(=O)C)C=CC3=O)c4ccccc4F, micromolar IC50=0.021094

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