C33 H44 N6 O2 S
VB8
4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
Description
Physiochemical properties
Bound structures
Interaction statistics
Ligand-specific databases
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Synonyms
4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}...Show more
Formula
Standard InChI
InChI=1S/C33H44N6O2S/c1-32(2)13-16-38(17-14-32)21-26-10-11-27(28(18-26)42-3)31(40)35-22-33(41)12-7-15-39(23-33)30-19-29(...Show more
Standard InChI Key
CGGPQJWTZLKAFY-MGBGTMOVSA-N
SMILES
CC1(CCN(CC1)Cc2ccc(c(c2)SC)C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)N...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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