• Example saccharides
• Example non-saccharides
• RCSB Ligand Expo entries
• Saccharide entries in Ligand Expo
• Saccharide fingerprints

Submission ID: JUD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.30

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [55, 54, 56, 51, 71, 57, 167, 68, 175, 166, 67, 174]
  Fragment all atoms: [55, 54, 56, 168, 69, 51, 164, 44, 156, 157, 63, 171, 71, 57, 169, 70, 167, 68, 175, 166, 67, 174]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [46, 49, 53, 50]
  Fragment all atoms: [46, 160, 161, 70, 49, 162, 62, 53, 165, 66, 173, 50, 163, 38, 148, 149, 36, 144, 145, 64, 172]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 101.10360000000001
  Fragment main chain atoms: [46, 49, 53]
  Fragment all atoms: [46, 160, 161, 70, 49, 162, 62, 53, 165, 66, 173]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 68.0969
  Fragment main chain atoms: [50, 53]
  Fragment all atoms: [50, 163, 38, 148, 149, 36, 144, 145, 64, 172, 53, 165, 49, 162, 46, 160, 161, 62, 66, 173]
  

Most similar ligands:

Citation:

• Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

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