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

Submission ID: U11
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.64
• Compound probability: 0.48

List of identified carbohydrate fragments:

• C₅H₆N₂O₃
  Fragment probability: 0.50
  Fragment mass: 144.1283
  Fragment main chain atoms: [11, 7, 21, 14, 8, 1]
  Fragment all atoms: [11, 23, 27, 7, 38, 39, 21, 14, 25, 8, 40, 22, 1, 28, 29, 30]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 72.08560000000001
  Fragment main chain atoms: [11, 27, 2]
  Fragment all atoms: [11, 7, 38, 39, 21, 23, 27, 2, 31, 32, 33]
  

• C₆H₆N₂O₄
  Fragment probability: 0.50
  Fragment mass: 186.16490000000002
  Fragment main chain atoms: [11, 7, 21, 14, 8, 22, 15]
  Fragment all atoms: [11, 23, 27, 7, 38, 39, 21, 14, 25, 8, 40, 1, 28, 29, 30, 22, 15, 26]
  

• C₆H₉N₂O₃
  Fragment probability: 0.54
  Fragment mass: 159.1627
  Fragment main chain atoms: [1, 8, 14, 21, 7, 11, 27, 2]
  Fragment all atoms: [1, 28, 29, 30, 8, 40, 22, 14, 25, 21, 7, 38, 39, 11, 23, 27, 2, 31, 32, 33]
  

• C₄H₄N₂O₂
  Fragment probability: 0.40
  Fragment mass: 113.11430000000001
  Fragment main chain atoms: [1, 8, 22, 15]
  Fragment all atoms: [1, 28, 29, 30, 8, 40, 14, 25, 21, 22, 15, 26]
  

• C₇H₉N₂O₄
  Fragment probability: 0.53
  Fragment mass: 201.19929999999997
  Fragment main chain atoms: [2, 27, 11, 7, 21, 14, 8, 22, 15]
  Fragment all atoms: [2, 31, 32, 33, 27, 11, 23, 7, 38, 39, 21, 14, 25, 8, 40, 1, 28, 29, 30, 22, 15, 26]
  

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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