JTD

N-[(2S,3S,4R)-1-{[4-O-(cyclopropylmethyl)-alpha-D-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

Created:	2018-09-21
Last modified:	2019-01-09

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1 entries where JTD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	169
Chiral Atom Count	8
Bond Count	170
Aromatic Bond Count	0

2D diagram of JTD

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Chemical Component Summary
Name	N-[(2S,3S,4R)-1-{[4-O-(cyclopropylmethyl)-alpha-D-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-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})-5-(cyclopropylmethoxy)-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]hexacosanamide
Formula	C₅₄ H₁₀₅ N O₉
Molecular Weight	912.413
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(OC(CO)C(OCC1CC1)C(C2O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCC2CC2)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
SMILES	OpenEye OEToolkits	2.0.6	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCC2CC2)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](OCC2CC2)[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)OCC2CC2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChI	InChI	1.03	InChI=1S/C54H105NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-49(58)55-46(50(59)47(57)38-36-34-32-30-28-16-14-12-10-8-6-4-2)44-63-54-52(61)51(60)53(48(42-56)64-54)62-43-45-40-41-45/h45-48,50-54,56-57,59-61H,3-44H2,1-2H3,(H,55,58)/t46-,47+,48+,50-,51+,52+,53-,54-/m0/s1
InChIKey	InChI	1.03	CVKVQMALSPWMOL-KGOGAPLFSA-N

Related Resource References

Resource Name	Reference
PubChem	135567476

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.