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

Submission ID: 1L9
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, 53, 50, 70, 56, 165, 66, 173, 164, 65, 172, 64, 163, 171]
  Fragment all atoms: [55, 54, 53, 50, 161, 45, 157, 158, 69, 70, 56, 166, 68, 165, 66, 173, 164, 65, 172, 64, 163, 171]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [44, 48, 52, 49]
  Fragment all atoms: [44, 155, 156, 68, 48, 159, 60, 52, 162, 63, 170, 49, 160, 38, 147, 148, 36, 143, 144, 61, 169]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 101.10360000000001
  Fragment main chain atoms: [44, 48, 52]
  Fragment all atoms: [44, 155, 156, 68, 48, 159, 60, 52, 162, 63, 170]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 68.0969
  Fragment main chain atoms: [49, 52]
  Fragment all atoms: [49, 160, 38, 147, 148, 36, 143, 144, 61, 169, 52, 162, 48, 159, 44, 155, 156, 60, 63, 170]
  

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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