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

Submission ID: MJJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.96

List of identified carbohydrate fragments:

• C₁₀H₁₄N₁O₇
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [8, 4, 14, 25, 12, 10, 6, 44, 1, 15, 16, 39, 18, 45]
  Fragment all atoms: [8, 4, 35, 36, 14, 13, 22, 21, 48, 23, 25, 12, 43, 11, 42, 9, 40, 20, 47, 10, 41, 6, 44, 1, 26, 27, 28, 15, 16, 39, 18, 45]
  

• C₃H₅O₂
  Fragment probability: 0.75
  Fragment mass: 87.0969
  Fragment main chain atoms: [5, 24, 7]
  Fragment all atoms: [5, 37, 38, 24, 7, 2, 29, 30, 31, 17]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 102.08840000000001
  Fragment main chain atoms: [5, 9, 11]
  Fragment all atoms: [5, 37, 38, 24, 9, 40, 19, 46, 11, 42, 20, 47]
  

• C₄H₇O₃
  Fragment probability: 0.81
  Fragment mass: 100.11550000000001
  Fragment main chain atoms: [7, 24, 5, 9]
  Fragment all atoms: [7, 2, 29, 30, 31, 17, 24, 5, 37, 38, 9, 40, 19, 46]
  

• C₅H₉O₄
  Fragment probability: 0.85
  Fragment mass: 129.13350000000003
  Fragment main chain atoms: [7, 24, 5, 9, 11]
  Fragment all atoms: [7, 2, 29, 30, 31, 17, 24, 5, 37, 38, 9, 40, 19, 46, 11, 42, 20, 47]
  

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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