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- ChemComp-4LY: [3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4LY
NameName: [3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-1-(ethanesulfonyl)azetidin-3-yl]acetonitrile

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Chemical information

Composition
Formula: C28H29F2N9O2S / Number of atoms: 71 / Formula weight: 593.651 / Formal charge: 0
Others

7ree

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4LY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7REE
History
Create componentJul 13, 2021
Initial releaseSep 1, 2021
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 12.01O=S(=O)(CC)N1CC(C1)(CC#N)n1ncc(c1)c1nc(Nc2cc(F)c(C3=CCN(C)CC3)c(F)c2)nc2[NH]ccc21
CACTVS 3.385CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4cc(F)c(c(F)c4)C5=CCN(C)CC5)nc6[nH]ccc36
OpenEye OEToolkits 2.0.7CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5cc(c(c(c5)F)C6=CCN(CC6)C)F

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4cc(F)c(c(F)c4)C5=CCN(C)CC5)nc6[nH]ccc36
OpenEye OEToolkits 2.0.7CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5cc(c(c(c5)F)C6=CCN(CC6)C)F

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InChI

InChI 1.03InChI=1S/C28H29F2N9O2S/c1-3-42(40,41)38-16-28(17-38,7-8-31)39-15-19(14-33-39)25-21-4-9-32-26(21)36-27(35-25)34-20-12-22(29)24(23(30)13-20)18-5-10-37(2)11-6-18/h4-5,9,12-15H,3,6-7,10-11,16-17H2,1-2H3,(H2,32,34,35,36)

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InChIKey

InChI 1.03MXGPFEUZRMBECL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-1-(ethanesulfonyl)azetidin-3-yl]acetonitrile
OpenEye OEToolkits 2.0.72-[3-[4-[2-[[3,5-bis(fluoranyl)-4-(1-methyl-3,6-dihydro-2~{H}-pyridin-4-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonyl-azetidin-3-yl]ethanenitrile

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PDB entries

Showing all 1 items

PDB-7ree:
High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to YM2-059

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