KWR

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

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

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1 entries where KWR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	1
Bond Count	39
Aromatic Bond Count	12

2D diagram of KWR

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Chemical Component Summary
Name	N-(3-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyridin-3-yl)acetamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-[(2~{S})-4-oxidanylideneazetidin-2-yl]oxyphenyl]-2-pyridin-3-yl-ethanamide
Formula	C₁₆ H₁₅ N₃ O₃
Molecular Weight	297.309
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1cccnc1)Nc1cccc(c1)OC1CC(=O)N1
SMILES	CACTVS	3.385	O=C1C[CH](N1)Oc2cccc(NC(=O)Cc3cccnc3)c2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)OC2CC(=O)N2)NC(=O)Cc3cccnc3
Canonical SMILES	CACTVS	3.385	O=C1C[C@@H](N1)Oc2cccc(NC(=O)Cc3cccnc3)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)O[C@H]2CC(=O)N2)NC(=O)Cc3cccnc3
InChI	InChI	1.06	InChI=1S/C16H15N3O3/c20-14(7-11-3-2-6-17-10-11)18-12-4-1-5-13(8-12)22-16-9-15(21)19-16/h1-6,8,10,16H,7,9H2,(H,18,20)(H,19,21)/t16-/m0/s1
InChIKey	InChI	1.06	OCMQJJQEZJQFRH-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.