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- ChemComp-S5I: Cerdulatinib -

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Basic information

EntryDatabase: PDB chemical components / ID: S5I
NameName: Cerdulatinib
Synonyms: 4-(cyclopropylamino)-2-[[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]amino]pyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C20H27N7O3S / Number of atoms: 58 / Formula weight: 445.538 / Formal charge: 0
Others

8bx6

Type: non-polymer / PDB classification: HETAIN / Three letter code: S5I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BX6
History
Create componentDec 13, 2022
Initial releaseDec 20, 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 3.385CC[S](=O)(=O)N1CCN(CC1)c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2
OpenEye OEToolkits 3.1.0.0CCS(=O)(=O)N1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NC4CC4)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)N1CCN(CC1)c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2
OpenEye OEToolkits 3.1.0.0CCS(=O)(=O)N1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NC4CC4)C(=O)N

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InChI

InChI 1.06InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)

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InChIKey

InChI 1.06BGLPECHZZQDNCD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bx6:
Crystal structure of JAK2 JH1 in complex with cerdulatinib

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