A1AUS

4-(hydroxymethyl)-1-beta-L-mannopyranosyl-1H-1,2,3-triazole

Created:	2024-06-10
Last modified:	2025-06-18

Find Related PDB Entry
1 entries where A1AUS is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	5
Bond Count	34
Aromatic Bond Count	5

2D diagram of A1AUS

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-(hydroxymethyl)-1-beta-L-mannopyranosyl-1H-1,2,3-triazole
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]oxane-3,4,5-triol
Formula	C₉ H₁₅ N₃ O₆
Molecular Weight	261.232
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCc1nnn(c1)C1OC(CO)C(O)C(O)C1O
SMILES	CACTVS	3.385	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(CO)nn2
SMILES	OpenEye OEToolkits	2.0.7	c1c(nnn1C2C(C(C(C(O2)CO)O)O)O)CO
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)n2cc(CO)nn2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c(nnn1[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)CO
InChI	InChI	1.06	InChI=1S/C9H15N3O6/c13-2-4-1-12(11-10-4)9-8(17)7(16)6(15)5(3-14)18-9/h1,5-9,13-17H,2-3H2/t5-,6-,7+,8+,9?/m0/s1
InChIKey	InChI	1.06	BHGZOVXPACYZLI-WMOCKQOXSA-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.