C12 H17 N O2 S2
QKD
ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
Description
Physiochemical properties
Bound structures
Interaction statistics
Ligand-specific databases
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Synonyms
ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
Formula
Standard InChI
InChI=1S/C12H17NO2S2/c1-2-15-12(14)13-6-5-11(17-9-7-13)10-4-3-8-16-10/h3-4,8,11H,2,5-7,9H2,1H3/t11-/m0/s1
Standard InChI Key
NSCONUJRWPNDSH-NSHDSACASA-N
SMILES
CCOC(=O)N1CC[C@H](SCC1)c2cccs2
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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