C15 H13 N3 O4
XRO
5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Description
Physiochemical properties
Bound structures
Interaction statistics
Ligand-specific databases
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Synonyms
5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahy...Show more
Formula
Standard InChI
InChI=1S/C15H13N3O4/c16-8-7-10-3-1-9(2-4-10)5-6-11-12(14(20)21)17-15(22)18-13(11)19/h1-4H,5-7H2,(H,20,21)(H2,17,18,19,22...Show more
Standard InChI Key
HLSGPFKGIFERQZ-UHFFFAOYSA-N
SMILES
c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)CC#N
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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