C21 H16 F2 N4 O3
A1CS9
4-{7-[(2S)-4-(2,4-diaminopyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-5-yl}-2,6-difluorophenol
Description
Physiochemical properties
Bound structures
Interaction statistics
Ligand-specific databases
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Synonyms
4-{7-[(2S)-4-(2,4-diaminopyrimidin-5-yl)but-3-yn-2-yl]-2H-1,...Show more
Formula
Standard InChI
InChI=1S/C21H16F2N4O3/c1-10(2-3-11-8-26-21(25)27-20(11)24)14-4-12(7-17-19(14)30-9-29-17)13-5-15(22)18(28)16(23)6-13/h4-8...Show more
Standard InChI Key
FXYCSTIEUXOFNI-JTQLQIEISA-N
SMILES
C[C@@H](C#Cc1cnc(nc1N)N)c2cc(cc3c2OCO3)c4cc(c(c(c4)F)O)F
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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