A1AAJ

N-Acetyl-D-Talosamine

Created:	2023-12-15
Last modified:	2024-12-18

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1 entries where A1AAJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	5
Bond Count	30
Aromatic Bond Count	0

2D diagram of A1AAJ

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Chemical Component Summary
Name	N-Acetyl-D-Talosamine
Systematic Name (OpenEye OEToolkits)	~{N}-[(2~{S},3~{S},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide
Formula	C₈ H₁₅ N O₆
Molecular Weight	221.208
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC1OC(CO)C(O)C(O)C1NC(C)=O
SMILES	CACTVS	3.385	CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NC1C(C(C(OC1O)CO)O)O
Canonical SMILES	CACTVS	3.385	CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N[C@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O
InChI	InChI	1.06	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6+,7-,8-/m1/s1
InChIKey	InChI	1.06	OVRNDRQMDRJTHS-DWOUCZDBSA-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.