C33 H42 F2 N4 O5 S
LIQ
N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE
Description
Physiochemical properties
Bound structures
Interaction statistics
Ligand-specific databases
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Synonyms
N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL...Show more
Formula
Standard InChI
InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25...Show more
Standard InChI Key
IOTPZWJUHSYLHJ-OJDZSJEKSA-N
SMILES
CCCCCS(=O)(=O)C[C@H](C(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNC...Show more
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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