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- ChemComp-IVY: 3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethyl)phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: IVY
NameName: 3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one

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Chemical information

Composition
Formula: C20H12F4N4O / Number of atoms: 41 / Formula weight: 400.329 / Formal charge: 0
Others

5sg7

Type: non-polymer / PDB classification: HETAIN / Three letter code: IVY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SG7
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01FC(F)(F)c1cc(ccc1)N1C=CC(=O)C(=N1)c1ccnn1c1ccccc1F
CACTVS 3.385Fc1ccccc1n2nccc2C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(c(c1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccccc1n2nccc2C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(c(c1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F)F

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InChI

InChI 1.03InChI=1S/C20H12F4N4O/c21-15-6-1-2-7-16(15)28-17(8-10-25-28)19-18(29)9-11-27(26-19)14-5-3-4-13(12-14)20(22,23)24/h1-12H

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InChIKey

InChI 1.03SABOFQQPIQQDHH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits 2.0.73-[2-(2-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

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PDB entries

Showing all 1 items

PDB-5sg7:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1=C(C(=O)C=CN1c2cccc(c2)C(F)(F)F)c3ccnn3c4c(cccc4)F, micromolar IC50=0.07

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