A1AHF

N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide

Created:	2024-03-07
Last modified:	2024-04-24

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1 entries where A1AHF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	144
Chiral Atom Count	6
Bond Count	144
Aromatic Bond Count	0

2D diagram of A1AHF

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Chemical Component Summary
Name	N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(2~{R})-1-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanylidene-octadecan-2-yl]docosanamide
Formula	C₄₆ H₈₉ N O₈
Molecular Weight	784.201
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCCCCCCCCCCCCCC(=O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)C(=O)CCCCCCCCCCCCCCC
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(=O)CCCCCCCCCCCCCCC
Canonical SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)CCCCCCCCCCCCCCC
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)CCCCCCCCCCCCCCC
InChI	InChI	1.06	InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39,41,43-46,48,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,41-,43+,44+,45+,46-/m0/s1
InChIKey	InChI	1.06	HKCYWBHIRZDQLD-HMGLXMNBSA-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.