C18 H20 N4 O3 S
A1AML
6-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-2,3-dihydro-4H-1,4lambda~6~-benzoxathiine-4,4-dione
Description
Physiochemical properties
Bound structures
Interaction statistics
Ligand-specific databases
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Synonyms
6-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]p...Show more
Formula
Standard InChI
InChI=1S/C18H20N4O3S/c1-11(2)16(22-18-13-5-6-19-17(13)20-10-21-18)12-3-4-14-15(9-12)26(23,24)8-7-25-14/h3-6,9-11,16H,7-8...Show more
Standard InChI Key
CZXKHZZOXXFNSF-INIZCTEOSA-N
SMILES
CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCO2)Nc3c4cc[nH]c4ncn3
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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