JE0

(5S)-5-[(1R)-1-(4-chloranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one

Created:	2021-05-21
Last modified:	2022-02-16

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1 entries where JE0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	2
Bond Count	36
Aromatic Bond Count	10

2D diagram of JE0

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Chemical Component Summary
Name	(5S)-5-[(1R)-1-(4-chloranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one
Systematic Name (OpenEye OEToolkits)	(5~{S})-5-[(1~{R})-1-(4-chloranyl-1~{H}-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one
Formula	C₁₄ H₁₄ Cl N₃ O₂
Molecular Weight	291.733
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc(Cl)c23
SMILES	OpenEye OEToolkits	2.0.7	CC(c1c[nH]c2c1c(ccc2)Cl)C3C(=O)N=C(O3)NC
Canonical SMILES	CACTVS	3.385	CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c[nH]c3cccc(Cl)c23
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H](c1c[nH]c2c1c(ccc2)Cl)[C@H]3C(=O)N=C(O3)NC
InChI	InChI	1.03	InChI=1S/C14H14ClN3O2/c1-7(12-13(19)18-14(16-2)20-12)8-6-17-10-5-3-4-9(15)11(8)10/h3-7,12,17H,1-2H3,(H,16,18,19)/t7-,12+/m1/s1
InChIKey	InChI	1.03	YMXVJMTTWGZCKW-KRTXAFLBSA-N

Related Resource References

Resource Name	Reference
PubChem	162639265

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.