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

Submission ID: U16
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.56
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₇H₈N₂O₃
  Fragment probability: 0.44
  Fragment mass: 157.1469
  Fragment main chain atoms: [22, 17, 25, 20, 14, 5]
  Fragment all atoms: [22, 29, 30, 17, 58, 11, 53, 54, 12, 55, 25, 20, 27, 14, 57, 24, 5, 43, 44, 45]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 71.07770000000001
  Fragment main chain atoms: [22, 30, 6]
  Fragment all atoms: [22, 17, 58, 11, 53, 54, 25, 29, 30, 6, 46, 47, 48]
  

• C₈H₈N₂O₄
  Fragment probability: 0.44
  Fragment mass: 199.1835
  Fragment main chain atoms: [22, 17, 25, 20, 14, 24, 21]
  Fragment all atoms: [22, 29, 30, 17, 58, 11, 53, 54, 12, 55, 25, 20, 27, 14, 57, 5, 43, 44, 45, 24, 21, 28]
  

• C₈H₁₁N₂O₃
  Fragment probability: 0.47
  Fragment mass: 172.1813
  Fragment main chain atoms: [5, 14, 20, 25, 17, 22, 30, 6]
  Fragment all atoms: [5, 43, 44, 45, 14, 57, 24, 20, 27, 25, 17, 58, 11, 53, 54, 12, 55, 22, 29, 30, 6, 46, 47, 48]
  

• C₄H₄N₂O₂
  Fragment probability: 0.40
  Fragment mass: 113.11430000000001
  Fragment main chain atoms: [5, 14, 24, 21]
  Fragment all atoms: [5, 43, 44, 45, 14, 57, 20, 27, 25, 24, 21, 28]
  

• C₉H₁₁N₂O₄
  Fragment probability: 0.47
  Fragment mass: 214.21789999999996
  Fragment main chain atoms: [6, 30, 22, 17, 25, 20, 14, 24, 21]
  Fragment all atoms: [6, 46, 47, 48, 30, 22, 29, 17, 58, 11, 53, 54, 12, 55, 25, 20, 27, 14, 57, 5, 43, 44, 45, 24, 21, 28]
  

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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