JUD

N-{(2S,3S,4R)-3,4-dihydroxy-1-[(4-O-{[4-(trifluoromethyl)phenyl]methyl}-alpha-D-galactopyranosyl)oxy]octadecan-2-yl}hexacosanamide

Created:	2018-09-24
Last modified:	2019-01-09

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1 entries where JUD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	175
Chiral Atom Count	8
Bond Count	176
Aromatic Bond Count	6

2D diagram of JUD

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Chemical Component Summary
Name	N-{(2S,3S,4R)-3,4-dihydroxy-1-[(4-O-{[4-(trifluoromethyl)phenyl]methyl}-alpha-D-galactopyranosyl)oxy]octadecan-2-yl}hexacosanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(2~{S},3~{S},4~{R})-1-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4-bis(oxidanyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]hexacosanamide
Formula	C₅₈ H₁₀₄ F₃ N O₉
Molecular Weight	1,016.443
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(OC(C(C(C1O)O)OCc2ccc(cc2)C(F)(F)F)CO)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccc(cc2)C(F)(F)F)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
SMILES	OpenEye OEToolkits	2.0.6	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccc(cc2)C(F)(F)F)O)O)C(C(CCCCCCCCCCCCCC)O)O
Canonical SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(cc2)C(F)(F)F)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCc2ccc(cc2)C(F)(F)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChI	InChI	1.03	InChI=1S/C58H104F3NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-52(65)62-49(53(66)50(64)38-36-34-32-30-28-16-14-12-10-8-6-4-2)46-70-57-55(68)54(67)56(51(44-63)71-57)69-45-47-40-42-48(43-41-47)58(59,60)61/h40-43,49-51,53-57,63-64,66-68H,3-39,44-46H2,1-2H3,(H,62,65)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1
InChIKey	InChI	1.03	HWUZATREPHXBRD-VSVWWTSQSA-N

Related Resource References

Resource Name	Reference
PubChem	135567478
ChEBI	CHEBI:145456

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.