KLR

(2S)-N-tert-butyl-2-[4-(2-cyanoethyl)anilino]-2-(pyridin-3-yl)acetamide

Created:	2023-08-14
Last modified:	2023-11-08

Find Related PDB Entry
1 entries where KLR is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	12

2D diagram of KLR

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2S)-N-tert-butyl-2-[4-(2-cyanoethyl)anilino]-2-(pyridin-3-yl)acetamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-~{N}-~{tert}-butyl-2-[[4-(2-cyanoethyl)phenyl]amino]-2-pyridin-3-yl-ethanamide
Formula	C₂₀ H₂₄ N₄ O
Molecular Weight	336.431
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)NC(=O)C(Nc1ccc(CCC#N)cc1)c1cccnc1
SMILES	CACTVS	3.385	CC(C)(C)NC(=O)[CH](Nc1ccc(CCC#N)cc1)c2cccnc2
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)NC(=O)C(c1cccnc1)Nc2ccc(cc2)CCC#N
Canonical SMILES	CACTVS	3.385	CC(C)(C)NC(=O)[C@@H](Nc1ccc(CCC#N)cc1)c2cccnc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)NC(=O)[C@H](c1cccnc1)Nc2ccc(cc2)CCC#N
InChI	InChI	1.06	InChI=1S/C20H24N4O/c1-20(2,3)24-19(25)18(16-7-5-13-22-14-16)23-17-10-8-15(9-11-17)6-4-12-21/h5,7-11,13-14,18,23H,4,6H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKey	InChI	1.06	OUPPHPJHMDQSCE-SFHVURJKSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.