C20 H15 Br N6 O
65B
Drug-like
4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE
Description
Physiochemical properties
Bound structures
Interaction statistics
Ligand-specific databases
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Synonyms
TMC125, TMC-125, TMC 125, R165335, Etravine, R-165335, Intel...Show more
Formula
Standard InChI
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H...Show more
Standard InChI Key
PYGWGZALEOIKDF-UHFFFAOYSA-N
SMILES
Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)N)Br)C)C#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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