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- ChemComp-VJK: (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: VJK
NameName: (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide
Synonyms: Decernotinib; Adelatinib; VX-509

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Chemical information

Composition
Formula: C18H19F3N6O / Number of atoms: 47 / Formula weight: 392.378 / Formal charge: 0
Others

4yti

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VJK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YTI
History
Create componentMar 20, 2015
Initial releaseAug 12, 2015
Modify synonymsMay 26, 2020
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

ACDLabs 12.01C(C(Nc1ccnc(n1)c2cnc3c2cccn3)(C)C(NCC(F)(F)F)=O)C
CACTVS 3.385CC[C](C)(Nc1ccnc(n1)c2c[nH]c3ncccc23)C(=O)NCC(F)(F)F
OpenEye OEToolkits 1.9.2CCC(C)(C(=O)NCC(F)(F)F)Nc1ccnc(n1)c2c[nH]c3c2cccn3

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SMILES CANONICAL

CACTVS 3.385CC[C@@](C)(Nc1ccnc(n1)c2c[nH]c3ncccc23)C(=O)NCC(F)(F)F
OpenEye OEToolkits 1.9.2CC[C@](C)(C(=O)NCC(F)(F)F)Nc1ccnc(n1)c2c[nH]c3c2cccn3

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InChI

InChI 1.03InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1

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InChIKey

InChI 1.03ASUGUQWIHMTFJL-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-D-isovalinamide
OpenEye OEToolkits 1.9.2(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide

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PDB entries

Showing all 1 items

PDB-4yti:
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease

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