C13 H14 Br N5 O2 S
PY8
6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE
Description
Physiochemical properties
Bound structures
Interaction statistics
Ligand-specific databases
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Synonyms
1(5)-BROMO-4-THIA-2,5,9-TRIAZA-1(2,4)-PYRIMIDINA-3(1,3)-BENZ...Show more
Formula
Standard InChI
InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,1...Show more
Standard InChI Key
AWSQADBSXFTFKL-UHFFFAOYSA-N
SMILES
c1cc2cc(c1)S(=O)(=O)NCCCNc3c(cnc(n3)N2)Br
Source OpenEye
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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