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- ChemComp-SJS: 4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: SJS
NameName: 4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one

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Chemical information

Composition
Formula: C21H18F2N6O2 / Number of atoms: 49 / Formula weight: 424.403 / Formal charge: 0
Others

6w3k

Type: non-polymer / PDB classification: HETAIN / Three letter code: SJS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W3K
History
Create componentMar 10, 2020
Initial releaseDec 9, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385OC1CCN(CC1)C2=NC(=CC(=O)N2)c3[nH]nc4ncc(cc34)c5c(F)cccc5F
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)F)c2cc3c([nH]nc3nc2)C4=CC(=O)NC(=N4)N5CCC(CC5)O)F

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SMILES CANONICAL

CACTVS 3.385OC1CCN(CC1)C2=NC(=CC(=O)N2)c3[nH]nc4ncc(cc34)c5c(F)cccc5F
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)F)c2cc3c([nH]nc3nc2)C4=CC(=O)NC(=N4)N5CCC(CC5)O)F

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InChI

InChI 1.03InChI=1S/C21H18F2N6O2/c22-14-2-1-3-15(23)18(14)11-8-13-19(27-28-20(13)24-10-11)16-9-17(31)26-21(25-16)29-6-4-12(30)5-7-29/h1-3,8-10,12,30H,4-7H2,(H,24,27,28)(H,25,26,31)

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InChIKey

InChI 1.03CAASTELLWPCGBG-UHFFFAOYSA-N

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PDB entries

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PDB-6w3k:
Structure of unphosphorylated human IRE1 bound to G-9807

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