C27 H30 N8 O4 S
U8P
tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate
Description
Physiochemical properties
Bound structures
Interaction statistics
Ligand-specific databases
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Synonyms
tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetid...Show more
Formula
Standard InChI
InChI=1S/C27H30N8O4S/c1-5-40(37,38)34-16-27(17-34,11-12-28)35-15-19(14-30-35)22-21-10-13-29-23(21)33-25(32-22)31-20-8-6-...Show more
Standard InChI Key
XPNMPGAYHLKXMY-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5ccc(c...Show more
Source OpenEye
First observed in
Overall view, and highlighted
scaffolds and fragments ![help icon]()
This image gallery displays several views of the ligand structure:
- Basic Structural Representation: Shows the overall structure of the ligand.
- Detailed Structural Representation: Highlights individual atoms within the ligand.
- Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
- Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.
This image gallery displays several views of the ligand structure:
- Basic Structural Representation: Shows the overall structure of the ligand.
- Detailed Structural Representation: Highlights individual atoms within the ligand.
- Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
- Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.
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