C21 H21 F3 N4 O2
KWN
(1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid
Description
Physiochemical properties
Bound structures
Interaction statistics
Ligand-specific databases
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Synonyms
(1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-in...Show more
Formula
Standard InChI
InChI=1S/C21H21F3N4O2/c1-9-3-4-10(2)17(16(9)21(29)30)27-20-15(24)8-26-19(28-20)13-7-25-18-12(13)5-11(22)6-14(18)23/h5-10...Show more
Standard InChI Key
HENNGHMYDSBUNC-SBJSHCRGSA-N
SMILES
C[C@@H]1CC[C@@H]([C@@H]([C@H]1C(=O)O)Nc2c(cnc(n2)c3c[nH]c4c3...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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