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- ChemComp-BYB: (2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: BYB
NameName: (2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

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Chemical information

Composition
Formula: C19H18F2N6O2 / Number of atoms: 47 / Formula weight: 400.382 / Formal charge: 0
Others

6euw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BYB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EUW
History
Create componentOct 31, 2017
Initial releaseDec 13, 2017
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 3.385OC(=O)[CH]1C2CCC(CC2)[CH]1Nc3nc(ncc3F)c4n[nH]c5ncc(F)cc45
OpenEye OEToolkits 2.0.6c1c(cnc2c1c(n[nH]2)c3ncc(c(n3)NC4C5CCC(C4C(=O)O)CC5)F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc3nc(ncc3F)c4n[nH]c5ncc(F)cc45
OpenEye OEToolkits 2.0.6c1c(cnc2c1c(n[nH]2)c3ncc(c(n3)N[C@@H]4[C@H](C5CCC4CC5)C(=O)O)F)F

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InChI

InChI 1.03InChI=1S/C19H18F2N6O2/c20-10-5-11-15(26-27-16(11)22-6-10)18-23-7-12(21)17(25-18)24-14-9-3-1-8(2-4-9)13(14)19(28)29/h5-9,13-14H,1-4H2,(H,28,29)(H,22,26,27)(H,23,24,25)/t8-,9+,13-,14-/m0/s1

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InChIKey

InChI 1.03YCNZDZZTLLGBPM-WAYYCVMKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

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PDB entries

Showing all 3 items

PDB-6euw:
Crystal structure of the cap-binding domain of the PB2 subunit of influenza A/H5N1 polymerase bound to an azaindazole inhibitor

PDB-6eux:
Structure of the midlink and cap-binding domains of influenza B polymerase PB2 subunit with a bound azaindazole cap-binding inhibitor

PDB-6euy:
Structure of the midlink and cap-binding domains of influenza A polymerase PB2 subunit with a bound azaindazole cap-binding inhibitor

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