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

Submission ID: 9FM
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.70
• Compound probability: 0.47

List of identified carbohydrate fragments:

• C₇H₁₄N₁O₂
  Fragment probability: 0.60
  Fragment mass: 131.17239999999998
  Fragment main chain atoms: [11, 29, 13, 14, 30, 12]
  Fragment all atoms: [11, 54, 55, 7, 48, 49, 6, 46, 47, 29, 13, 58, 59, 14, 60, 61, 30, 12, 56, 57, 10, 52, 53, 22]
  

• C₅H₁₀O₂
  Fragment probability: 0.70
  Fragment mass: 88.10479999999998
  Fragment main chain atoms: [11, 29, 13]
  Fragment all atoms: [11, 54, 55, 7, 48, 49, 6, 46, 47, 29, 13, 58, 59, 14, 60, 61, 30]
  

• C₁₀H₁₉N₂O₃
  Fragment probability: 0.57
  Fragment mass: 202.2501
  Fragment main chain atoms: [11, 29, 13, 14, 30, 12, 10, 22, 18, 15, 25, 3]
  Fragment all atoms: [11, 54, 55, 7, 48, 49, 6, 46, 47, 29, 13, 58, 59, 14, 60, 61, 30, 12, 56, 57, 10, 52, 53, 22, 18, 26, 15, 62, 63, 25, 3, 39, 40, 41]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [12, 30, 14, 13]
  Fragment all atoms: [12, 56, 57, 10, 52, 53, 22, 30, 14, 60, 61, 13, 58, 59, 29]
  

• C₅H₉N₂O₂
  Fragment probability: 0.54
  Fragment mass: 130.14469999999997
  Fragment main chain atoms: [12, 10, 22, 18, 15, 25, 3]
  Fragment all atoms: [12, 56, 57, 30, 10, 52, 53, 22, 18, 26, 15, 62, 63, 25, 3, 39, 40, 41]
  

• C₇H₁₃N₂O₃
  Fragment probability: 0.59
  Fragment mass: 174.1971
  Fragment main chain atoms: [13, 14, 30, 12, 10, 22, 18, 15, 25, 3]
  Fragment all atoms: [13, 58, 59, 29, 14, 60, 61, 30, 12, 56, 57, 10, 52, 53, 22, 18, 26, 15, 62, 63, 25, 3, 39, 40, 41]
  

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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