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

Submission ID: NQI
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.84
• Compound probability: 0.35

List of identified carbohydrate fragments:

• C₅H₈O₂
  Fragment probability: 0.60
  Fragment mass: 71.0975
  Fragment main chain atoms: [4, 43, 23]
  Fragment all atoms: [4, 50, 51, 2, 46, 47, 48, 43, 23, 14, 66, 67, 22, 72, 38]
  

• C₆H₉N₁O₄
  Fragment probability: 0.65
  Fragment mass: 145.1329
  Fragment main chain atoms: [4, 43, 23, 14, 22, 27]
  Fragment all atoms: [4, 50, 51, 2, 46, 47, 48, 43, 23, 38, 14, 66, 67, 22, 72, 37, 83, 27, 42, 35]
  

• C₄H₄N₁O₄
  Fragment probability: 0.84
  Fragment mass: 116.072
  Fragment main chain atoms: [23, 14, 22, 27]
  Fragment all atoms: [23, 38, 43, 14, 66, 67, 22, 72, 37, 83, 27, 42, 35]
  

• C₄H₆
  Fragment probability: 0.38
  Fragment mass: 41.0716
  Fragment main chain atoms: [1, 3]
  Fragment all atoms: [1, 44, 45, 3, 49, 8, 56, 57, 19, 69]
  

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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