JMI

~{N}-[2-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethyl]ethanamide

Created:	2022-08-23
Last modified:	2022-09-07

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1 entries where JMI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	5
Bond Count	48
Aromatic Bond Count	6

2D diagram of JMI

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Chemical Component Summary
Name	~{N}-[2-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethyl]ethanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[2-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethyl]ethanamide
Formula	C₁₆ H₂₃ N O₇
Molecular Weight	341.356
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(=O)NCCc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NCCc1ccc(cc1)OC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES	CACTVS	3.385	CC(=O)NCCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NCCc1ccc(cc1)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI	InChI	1.06	InChI=1S/C16H23NO7/c1-9(19)17-7-6-10-2-4-11(5-3-10)23-16-15(22)14(21)13(20)12(8-18)24-16/h2-5,12-16,18,20-22H,6-8H2,1H3,(H,17,19)/t12-,13-,14+,15+,16+/m1/s1
InChIKey	InChI	1.06	JVYCDFJBIOIPDL-OWYFMNJBSA-N

Related Resource References

Resource Name	Reference
PubChem	164889280

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.