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- ChemComp-3NE: 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3NE
NameName: 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one

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Chemical information

Composition
Formula: C14H7F6N3O / Number of atoms: 31 / Formula weight: 347.215 / Formal charge: 0
Others

3new

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3NE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NEW
History
Create componentJun 10, 2010
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 12.01FC(F)(F)c3cccc(c2nnc1NC(=O)C=C(c12)C(F)(F)F)c3
CACTVS 3.370FC(F)(F)c1cccc(c1)c2n[nH]c3NC(=O)C=C(c23)C(F)(F)F
OpenEye OEToolkits 1.7.0c1cc(cc(c1)C(F)(F)F)c2c3c([nH]n2)NC(=O)C=C3C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370FC(F)(F)c1cccc(c1)c2n[nH]c3NC(=O)C=C(c23)C(F)(F)F
OpenEye OEToolkits 1.7.0c1cc(cc(c1)C(F)(F)F)c2c3c([nH]n2)NC(=O)C=C3C(F)(F)F

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InChI

InChI 1.03InChI=1S/C14H7F6N3O/c15-13(16,17)7-3-1-2-6(4-7)11-10-8(14(18,19)20)5-9(24)21-12(10)23-22-11/h1-5H,(H2,21,22,23,24)

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InChIKey

InChI 1.03YEINPIKXEQEWSU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
OpenEye OEToolkits 1.7.04-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[3,4-b]pyridin-6-one

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PDB entries

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PDB-3new:
p38-alpha complexed with Compound 10

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