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

Submission ID: C3R
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.61
• Compound probability: 0.61

List of identified carbohydrate fragments:

• C₈H₁₂O₁
  Fragment probability: 0.44
  Fragment mass: 126.10979999999998
  Fragment main chain atoms: [17, 24, 33]
  Fragment all atoms: [17, 4, 12, 43, 44, 45, 60, 16, 65, 24, 70, 15, 64, 2, 9, 37, 38, 39, 56, 57, 33]
  

• C₇H₁₁O₃
  Fragment probability: 0.61
  Fragment mass: 116.1149
  Fragment main chain atoms: [21, 13, 20, 32, 6]
  Fragment all atoms: [21, 27, 28, 72, 13, 61, 62, 20, 68, 18, 66, 5, 22, 46, 47, 48, 32, 6, 49, 50, 51]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.0817
  Fragment main chain atoms: [4, 17]
  Fragment all atoms: [4, 43, 44, 45, 17]
  

• C₅H₅
  Fragment probability: 0.25
  Fragment mass: 82.10029999999999
  Fragment main chain atoms: [12, 17]
  Fragment all atoms: [12, 60, 16, 65, 3, 22, 40, 41, 42, 17]
  

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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