1-deoxynojirimycin   

GtoPdb Ligand ID: 4642

Synonyms: AT-2220 | duvoglustat | S-GI
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 5
Rotatable bonds 1
Topological polar surface area 92.95
Molecular weight 163.08
XLogP -0.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC1NCC(C(C1O)O)O
Isomeric SMILES OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
InChI Key LXBIFEVIBLOUGU-JGWLITMVSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
Synonyms
AT-2220 | duvoglustat | S-GI
Database Links
CAS Registry No. 19130-96-2 (source: Scifinder)
ChEMBL Ligand CHEMBL307429
GtoPdb PubChem SID 178101359
PubChem CID 29435
RCSB PDB Ligand NOJ
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Wikipedia 1-Deoxynojirimycin

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Tocris
1-Deoxynojirimycin
Cat. No. 1258