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

Submission ID: U17
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.56
• Compound probability: 0.62

List of identified carbohydrate fragments:

• C₇H₈N₂O₄
  Fragment probability: 0.50
  Fragment mass: 173.1463
  Fragment main chain atoms: [9, 13, 15, 19, 12, 17]
  Fragment all atoms: [9, 47, 48, 21, 58, 13, 52, 20, 15, 23, 19, 12, 51, 8, 45, 46, 10, 49, 17, 25, 26]
  

• C₈H₁₁N₂O₄
  Fragment probability: 0.53
  Fragment mass: 188.18069999999997
  Fragment main chain atoms: [9, 13, 15, 19, 12, 17, 26, 4]
  Fragment all atoms: [9, 47, 48, 21, 58, 13, 52, 20, 15, 23, 19, 12, 51, 8, 45, 46, 10, 49, 17, 25, 26, 4, 36, 37, 38]
  

• C₄H₄N₂O₃
  Fragment probability: 0.50
  Fragment mass: 129.11370000000002
  Fragment main chain atoms: [9, 13, 20, 16]
  Fragment all atoms: [9, 47, 48, 21, 58, 13, 52, 15, 23, 19, 20, 16, 24]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 71.07770000000001
  Fragment main chain atoms: [17, 26, 4]
  Fragment all atoms: [17, 12, 51, 8, 45, 46, 19, 25, 26, 4, 36, 37, 38]
  

• C₈H₈N₂O₅
  Fragment probability: 0.50
  Fragment mass: 215.18290000000005
  Fragment main chain atoms: [17, 12, 19, 15, 13, 20, 16]
  Fragment all atoms: [17, 25, 26, 12, 51, 8, 45, 46, 10, 49, 19, 15, 23, 13, 52, 9, 47, 48, 21, 58, 20, 16, 24]
  

• C₉H₁₁N₂O₅
  Fragment probability: 0.53
  Fragment mass: 230.2173
  Fragment main chain atoms: [4, 26, 17, 12, 19, 15, 13, 20, 16]
  Fragment all atoms: [4, 36, 37, 38, 26, 17, 25, 12, 51, 8, 45, 46, 10, 49, 19, 15, 23, 13, 52, 9, 47, 48, 21, 58, 20, 16, 24]
  

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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