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- ChemComp-T06: 6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-... -

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Basic information

EntryDatabase: PDB chemical components / ID: T06
NameName: 6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid

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Chemical information

Composition
Formula: C20H22FN3O2 / Number of atoms: 48 / Formula weight: 355.406 / Formal charge: 0
Others

6kxy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T06 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KXY
History
Create componentSep 25, 2019
Initial releaseMay 20, 2020
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

CACTVS 3.385CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CC)cc(C(O)=O)c13
OpenEye OEToolkits 2.0.7CCc1cc(c2c(nn(c2n1)c3ccc(cc3)F)C(CC)CC)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CC)cc(C(O)=O)c13
OpenEye OEToolkits 2.0.7CCc1cc(c2c(nn(c2n1)c3ccc(cc3)F)C(CC)CC)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H22FN3O2/c1-4-12(5-2)18-17-16(20(25)26)11-14(6-3)22-19(17)24(23-18)15-9-7-13(21)8-10-15/h7-12H,4-6H2,1-3H3,(H,25,26)

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InChIKey

InChI 1.03IJUSQKANLCHLHY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6kxy:
Human PPAR alpha ligand binding domain in complex with a synthetic agonist (compound B)

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