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- ChemComp-SJX: 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-... -

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Basic information

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

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Chemical information

Composition
Formula: C24H25ClN6O / Number of atoms: 57 / Formula weight: 448.948 / Formal charge: 0
Others

8bzj

Type: non-polymer / PDB classification: HETAIN / Three letter code: SJX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BZJ
History
Create componentDec 15, 2022
Initial releaseJan 18, 2023
Modify formulaMay 15, 2023
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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)c3ccc(cc3Cl)c4cccc(C)n4
OpenEye OEToolkits 2.0.7Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCCN)NC

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SMILES CANONICAL

CACTVS 3.385CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3ccc(cc3Cl)c4cccc(C)n4
OpenEye OEToolkits 2.0.7Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCCN)NC

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InChI

InChI 1.06InChI=1S/C24H25ClN6O/c1-15-6-5-7-21(29-15)16-8-9-18(20(25)13-16)19-12-17-14-28-24(27-2)30-22(17)31(23(19)32)11-4-3-10-26/h5-9,12-14H,3-4,10-11,26H2,1-2H3,(H,27,28,30)

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InChIKey

InChI 1.06YASIXTGDNNJPQS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bzj:
Human MST3 (STK24) kinase in complex with inhibitor MRLW5

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