KT9

N-(3-methyl-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide

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

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1 entries where KT9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	1
Bond Count	41
Aromatic Bond Count	12

2D diagram of KT9

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Chemical Component Summary
Name	N-(3-methyl-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-methyl-5-[(2~{S})-4-oxidanylideneazetidin-2-yl]oxy-phenyl]-2-pyrimidin-5-yl-ethanamide
Formula	C₁₆ H₁₆ N₄ O₃
Molecular Weight	312.323
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(cc(OC2CC(=O)N2)c1)NC(=O)Cc1cncnc1
SMILES	CACTVS	3.385	Cc1cc(NC(=O)Cc2cncnc2)cc(O[CH]3CC(=O)N3)c1
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1)OC2CC(=O)N2)NC(=O)Cc3cncnc3
Canonical SMILES	CACTVS	3.385	Cc1cc(NC(=O)Cc2cncnc2)cc(O[C@H]3CC(=O)N3)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1)O[C@H]2CC(=O)N2)NC(=O)Cc3cncnc3
InChI	InChI	1.06	InChI=1S/C16H16N4O3/c1-10-2-12(5-13(3-10)23-16-6-15(22)20-16)19-14(21)4-11-7-17-9-18-8-11/h2-3,5,7-9,16H,4,6H2,1H3,(H,19,21)(H,20,22)/t16-/m0/s1
InChIKey	InChI	1.06	BBXRTGNKDKIMPV-INIZCTEOSA-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.