KXR

N-(3-fluoro-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 KXR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	1
Bond Count	38
Aromatic Bond Count	12

2D diagram of KXR

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Chemical Component Summary
Name	N-(3-fluoro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-fluoranyl-5-[(2~{S})-4-oxidanylideneazetidin-2-yl]oxy-phenyl]-2-pyrimidin-5-yl-ethanamide
Formula	C₁₅ H₁₃ F N₄ O₃
Molecular Weight	316.287
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(cc(OC2CC(=O)N2)c1)NC(=O)Cc1cncnc1
SMILES	CACTVS	3.385	Fc1cc(NC(=O)Cc2cncnc2)cc(O[CH]3CC(=O)N3)c1
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(cc1OC2CC(=O)N2)F)NC(=O)Cc3cncnc3
Canonical SMILES	CACTVS	3.385	Fc1cc(NC(=O)Cc2cncnc2)cc(O[C@H]3CC(=O)N3)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(cc1O[C@H]2CC(=O)N2)F)NC(=O)Cc3cncnc3
InChI	InChI	1.06	InChI=1S/C15H13FN4O3/c16-10-2-11(4-12(3-10)23-15-5-14(22)20-15)19-13(21)1-9-6-17-8-18-7-9/h2-4,6-8,15H,1,5H2,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKey	InChI	1.06	SFHHIQYDZORTHQ-HNNXBMFYSA-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.