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

Submission ID: MYX
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.58

List of identified carbohydrate fragments:

• C₁₀H₁₄O₂
  Fragment probability: 0.45
  Fragment mass: 141.18710000000002
  Fragment main chain atoms: [5, 30, 21, 18, 22, 31, 6]
  Fragment all atoms: [5, 46, 47, 48, 30, 21, 64, 12, 57, 11, 56, 18, 63, 4, 43, 44, 45, 22, 13, 58, 23, 31, 6, 49, 50, 51]
  

• C₇H₁₀O₂
  Fragment probability: 0.50
  Fragment mass: 110.15330000000002
  Fragment main chain atoms: [5, 30, 21, 18, 22]
  Fragment all atoms: [5, 46, 47, 48, 30, 21, 64, 12, 57, 11, 56, 18, 63, 4, 43, 44, 45, 22, 31]
  

• C₆H₉O₁
  Fragment probability: 0.46
  Fragment mass: 97.0918
  Fragment main chain atoms: [6, 31, 22, 13]
  Fragment all atoms: [6, 49, 50, 51, 31, 22, 18, 63, 4, 21, 43, 44, 45, 64, 13, 58]
  

• C₇H₉N₁O₂
  Fragment probability: 0.43
  Fragment mass: 97.0918
  Fragment main chain atoms: [6, 31, 22, 13, 23]
  Fragment all atoms: [6, 49, 50, 51, 31, 22, 18, 63, 4, 21, 43, 44, 45, 64, 13, 58, 23, 29, 26]
  

• C₅H₉
  Fragment probability: 0.45
  Fragment mass: 52.0744
  Fragment main chain atoms: [7, 9]
  Fragment all atoms: [7, 52, 9, 54, 16, 61, 1, 2, 34, 35, 36, 37, 38, 39]
  

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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