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

Submission ID: 2G2
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 0.93

List of identified carbohydrate fragments:

• C₈H₁₀N₂O₆
  Fragment probability: 0.61
  Fragment mass: 233.19810000000007
  Fragment main chain atoms: [5, 8, 15, 9, 3, 1, 6, 11]
  Fragment all atoms: [5, 38, 39, 28, 8, 42, 13, 24, 25, 50, 15, 9, 17, 3, 34, 35, 1, 30, 31, 6, 40, 14, 11, 20, 21, 48]
  

• C₇H₉N₂O₃
  Fragment probability: 0.47
  Fragment mass: 209.11670000000004
  Fragment main chain atoms: [5, 28, 29, 16, 7, 12]
  Fragment all atoms: [5, 38, 39, 8, 42, 13, 15, 28, 29, 16, 7, 41, 2, 32, 33, 4, 36, 37, 12, 23, 22, 49]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 103.0765
  Fragment main chain atoms: [5, 8, 13]
  Fragment all atoms: [5, 38, 39, 28, 8, 42, 15, 13, 24, 25, 50]
  

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [10, 4, 2, 7, 12]
  Fragment all atoms: [10, 19, 18, 47, 4, 36, 37, 2, 32, 33, 7, 41, 16, 12, 23, 22, 49]
  

• C₇H₁₀N₂O₅
  Fragment probability: 0.62
  Fragment mass: 254.13410000000005
  Fragment main chain atoms: [12, 7, 16, 29, 28, 5, 8, 13]
  Fragment all atoms: [12, 23, 22, 49, 7, 41, 2, 32, 33, 4, 36, 37, 16, 29, 28, 5, 38, 39, 8, 42, 15, 13, 24, 25, 50]
  

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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