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- ChemComp-Y5D: {1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y5D
NameName: {1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile

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Chemical information

Composition
Formula: C28H32FN9O2S / Number of atoms: 73 / Formula weight: 577.676 / Formal charge: 0
Others

7ll4

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y5D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LL4
History
Create componentFeb 4, 2021
Initial releaseJan 12, 2022
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 12.01c5c(c4c1c(ncc1)nc(Nc3ccc(C2CCN(C)CC2)c(c3)F)n4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N
CACTVS 3.385CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)nc6[nH]ccc36
OpenEye OEToolkits 2.0.7CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5ccc(c(c5)F)C6CCN(CC6)C

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)nc6[nH]ccc36
OpenEye OEToolkits 2.0.7CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5ccc(c(c5)F)C6CCN(CC6)C

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InChI

InChI 1.03InChI=1S/C28H32FN9O2S/c1-3-41(39,40)37-17-28(18-37,9-10-30)38-16-20(15-32-38)25-23-6-11-31-26(23)35-27(34-25)33-21-4-5-22(24(29)14-21)19-7-12-36(2)13-8-19/h4-6,11,14-16,19H,3,7-9,12-13,17-18H2,1-2H3,(H2,31,33,34,35)

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InChIKey

InChI 1.03KODVAIZRONHLFN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
OpenEye OEToolkits 2.0.72-[1-ethylsulfonyl-3-[4-[2-[[3-fluoranyl-4-(1-methylpiperidin-4-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]ethanenitrile

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PDB entries

Showing all 1 items

PDB-7ll4:
High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-114.

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