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- ChemComp-F4C: 2-(4-fluorophenyl)-3-oxo-6-pyridin-4-yl-N-[2-(trifluoromethyl)ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: F4C
NameName: 2-(4-fluorophenyl)-3-oxo-6-pyridin-4-yl-N-[2-(trifluoromethyl)benzyl]-2,3-dihydropyridazine-4-carboxamide

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Chemical information

Composition
Formula: C24H16F4N4O2 / Number of atoms: 50 / Formula weight: 468.403 / Formal charge: 0
Others

3k3j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F4C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K3J
History
Create componentOct 5, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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 11.02FC(F)(F)c1ccccc1CNC(=O)C=2C(=O)N(N=C(C=2)c3ccncc3)c4ccc(F)cc4
CACTVS 3.352Fc1ccc(cc1)N2N=C(C=C(C(=O)NCc3ccccc3C(F)(F)F)C2=O)c4ccncc4
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CNC(=O)C2=CC(=NN(C2=O)c3ccc(cc3)F)c4ccncc4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.352Fc1ccc(cc1)N2N=C(C=C(C(=O)NCc3ccccc3C(F)(F)F)C2=O)c4ccncc4
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CNC(=O)C2=CC(=NN(C2=O)c3ccc(cc3)F)c4ccncc4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C24H16F4N4O2/c25-17-5-7-18(8-6-17)32-23(34)19(13-21(31-32)15-9-11-29-12-10-15)22(33)30-14-16-3-1-2-4-20(16)24(26,27)28/h1-13H,14H2,(H,30,33)

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InChIKey

InChI 1.03SZWDNHQJXXWUBD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.022-(4-fluorophenyl)-3-oxo-6-(pyridin-4-yl)-N-[2-(trifluoromethyl)benzyl]-2,3-dihydropyridazine-4-carboxamide
OpenEye OEToolkits 1.6.12-(4-fluorophenyl)-3-oxo-6-pyridin-4-yl-N-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-3k3j:
P38alpha bound to novel DFG-out compound PF-00416121

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