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- ChemComp-SJL: 8-(4-azanylbutyl)-6-[2,5-bis(fluoranyl)-4-(6-methylpyridin-2-yl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: SJL
NameName: 8-(4-azanylbutyl)-6-[2,5-bis(fluoranyl)-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

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Chemical information

Composition
Formula: C24H24F2N6O / Number of atoms: 57 / Formula weight: 450.484 / Formal charge: 0
Others

8bzi

Type: non-polymer / PDB classification: HETAIN / Three letter code: SJL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BZI
History
Create componentDec 15, 2022
Initial releaseJan 18, 2023
Modify formulaMay 15, 2023
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 3.385CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cc(F)c(cc3F)c4cccc(C)n4
OpenEye OEToolkits 2.0.7Cc1cccc(n1)c2cc(c(cc2F)C3=Cc4cnc(nc4N(C3=O)CCCCN)NC)F

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SMILES CANONICAL

CACTVS 3.385CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cc(F)c(cc3F)c4cccc(C)n4
OpenEye OEToolkits 2.0.7Cc1cccc(n1)c2cc(c(cc2F)C3=Cc4cnc(nc4N(C3=O)CCCCN)NC)F

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InChI

InChI 1.06InChI=1S/C24H24F2N6O/c1-14-6-5-7-21(30-14)18-12-19(25)16(11-20(18)26)17-10-15-13-29-24(28-2)31-22(15)32(23(17)33)9-4-3-8-27/h5-7,10-13H,3-4,8-9,27H2,1-2H3,(H,28,29,31)

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InChIKey

InChI 1.06NELFAFAXIZFQJB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bzi:
Human MST3 (STK24) kinase in complex with inhibitor MR39

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