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

Submission ID: SIO
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.86

List of identified carbohydrate fragments:

• C₁₀H₁₃N₁O₇
  Fragment probability: 1.00
  Fragment mass: 230.1942
  Fragment main chain atoms: [11, 5, 16, 28, 14, 12, 7, 50, 1, 17, 18]
  Fragment all atoms: [11, 46, 27, 5, 41, 42, 16, 15, 23, 24, 53, 25, 28, 14, 49, 13, 48, 10, 45, 22, 52, 12, 47, 7, 50, 1, 29, 30, 31, 17, 18]
  

• C₃H₅O₂
  Fragment probability: 0.75
  Fragment mass: 87.0969
  Fragment main chain atoms: [6, 26, 8]
  Fragment all atoms: [6, 43, 44, 26, 8, 2, 32, 33, 34, 19]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 102.08840000000001
  Fragment main chain atoms: [6, 10, 13]
  Fragment all atoms: [6, 43, 44, 26, 10, 45, 21, 51, 13, 48, 22, 52]
  

• C₄H₇O₃
  Fragment probability: 0.81
  Fragment mass: 100.11550000000001
  Fragment main chain atoms: [8, 26, 6, 10]
  Fragment all atoms: [8, 2, 32, 33, 34, 19, 26, 6, 43, 44, 10, 45, 21, 51]
  

• C₅H₉O₄
  Fragment probability: 0.85
  Fragment mass: 129.13350000000003
  Fragment main chain atoms: [8, 26, 6, 10, 13]
  Fragment all atoms: [8, 2, 32, 33, 34, 19, 26, 6, 43, 44, 10, 45, 21, 51, 13, 48, 22, 52]
  

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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