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

Submission ID: AKP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.61

List of identified carbohydrate fragments:

• C₉H₁₀N₂O₅
  Fragment probability: 0.50
  Fragment mass: 230.21730000000002
  Fragment main chain atoms: [39, 31, 46, 40, 41, 33, 11, 6]
  Fragment all atoms: [39, 53, 54, 118, 31, 110, 22, 102, 103, 27, 46, 40, 55, 41, 56, 57, 119, 120, 33, 111, 47, 11, 86, 87, 6, 77]
  

• C₂₃H₂₅N₅O₉
  Fragment probability: 0.42
  Fragment mass: 450.40180000000004
  Fragment main chain atoms: [39, 31, 46, 40, 41, 33, 47, 35, 30, 45, 38, 34, 48, 36, 29, 44, 37]
  Fragment all atoms: [39, 53, 54, 118, 31, 110, 22, 102, 103, 27, 46, 40, 55, 41, 56, 57, 119, 120, 33, 111, 11, 86, 87, 6, 77, 47, 35, 49, 30, 109, 21, 100, 101, 26, 107, 45, 38, 52, 34, 112, 25, 106, 5, 7, 74, 75, 76, 78, 79, 48, 36, 50, 29, 108, 20, 98, 99, 24, 105, 44, 37, 51]
  

• C₄H₆
  Fragment probability: 0.38
  Fragment mass: 41.0716
  Fragment main chain atoms: [1, 6]
  Fragment all atoms: [1, 63, 64, 6, 77, 11, 86, 87, 33, 111]
  

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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