C14 H12 Cl N5 O2
JIB
4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoic acid
Description
Physiochemical properties
Bound structures
Interaction statistics
Ligand-specific databases
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Synonyms
4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoic aci...Show more
Formula
Standard InChI
InChI=1S/C14H12ClN5O2/c1-16-11-10-12(19-14(15)18-11)20(7-17-10)6-8-2-4-9(5-3-8)13(21)22/h2-5,7H,6H2,1H3,(H,21,22)(H,16,1...Show more
Standard InChI Key
LLLRKPJCTLQGIS-UHFFFAOYSA-N
SMILES
CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccc(cc3)C(=O)O
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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