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- ChemComp-LHJ: N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: LHJ
NameName: N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide

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Chemical information

Composition
Formula: C24H20F2N4O2 / Number of atoms: 52 / Formula weight: 434.438 / Formal charge: 0
Others

3lhj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LHJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LHJ
History
Create componentJan 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.352CN1C(=O)C(=Cc2cnn(c3ccc(F)cc3F)c12)c4cc(ccc4C)C(=O)NC5CC5
OpenEye OEToolkits 1.7.0Cc1ccc(cc1C2=Cc3cnn(c3N(C2=O)C)c4ccc(cc4F)F)C(=O)NC5CC5

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SMILES CANONICAL

CACTVS 3.352CN1C(=O)C(=Cc2cnn(c3ccc(F)cc3F)c12)c4cc(ccc4C)C(=O)NC5CC5
OpenEye OEToolkits 1.7.0Cc1ccc(cc1C2=Cc3cnn(c3N(C2=O)C)c4ccc(cc4F)F)C(=O)NC5CC5

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InChI

InChI 1.03InChI=1S/C24H20F2N4O2/c1-13-3-4-14(22(31)28-17-6-7-17)9-18(13)19-10-15-12-27-30(23(15)29(2)24(19)32)21-8-5-16(25)11-20(21)26/h3-5,8-12,17H,6-7H2,1-2H3,(H,28,31)

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InChIKey

InChI 1.03XQRUWZMHPKNIDA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-benzamide

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PDB entries

Showing all 1 items

PDB-3lhj:
Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridinone Inhibitor.

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