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

Submission ID: ZYF
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.47
• Compound probability: 0.37

List of identified carbohydrate fragments:

• C₇H₉N₁O₂
  Fragment probability: 0.43
  Fragment mass: 98.12280000000001
  Fragment main chain atoms: [37, 54, 25, 1]
  Fragment all atoms: [37, 28, 100, 17, 84, 85, 39, 50, 54, 25, 98, 23, 94, 95, 31, 1, 55, 56, 57]
  

• C₇H₉N₂O₃
  Fragment probability: 0.47
  Fragment mass: 198.19870000000003
  Fragment main chain atoms: [37, 28, 17, 12, 13, 21, 41, 32]
  Fragment all atoms: [37, 50, 54, 28, 100, 39, 17, 84, 85, 12, 75, 76, 13, 77, 78, 21, 90, 91, 41, 32, 45]
  

• C₅H₆N₁O₁
  Fragment probability: 0.36
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [32, 19, 7]
  Fragment all atoms: [32, 45, 41, 19, 87, 7, 68, 5, 64, 65, 3, 60, 61]
  

• C₄H₄N₁O₁
  Fragment probability: 0.33
  Fragment mass: 54.0473
  Fragment main chain atoms: [32, 19]
  Fragment all atoms: [32, 45, 41, 19, 87, 7, 68, 5, 64, 65]
  

• C₄H₆
  Fragment probability: 0.38
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [7, 19]
  Fragment all atoms: [7, 68, 5, 64, 65, 3, 60, 61, 19, 87]
  

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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