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

Submission ID: SHT
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.67
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 117.10300000000001
  Fragment main chain atoms: [13, 12, 10, 1]
  Fragment all atoms: [13, 16, 17, 49, 12, 47, 14, 10, 46, 24, 1, 29, 30, 31]
  

• C₈H₁₀N₁O₄
  Fragment probability: 0.53
  Fragment mass: 156.1159
  Fragment main chain atoms: [13, 12, 14, 11, 6]
  Fragment all atoms: [13, 16, 17, 49, 12, 47, 10, 46, 1, 29, 30, 31, 24, 14, 11, 15, 6, 39, 4, 36, 2, 32, 33]
  

• C₅H₆N₁O₄
  Fragment probability: 0.64
  Fragment mass: 127.09790000000001
  Fragment main chain atoms: [13, 12, 14, 11]
  Fragment all atoms: [13, 16, 17, 49, 12, 47, 10, 46, 1, 29, 30, 31, 24, 14, 11, 15]
  

• C₄H₆
  Fragment probability: 0.38
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [4, 6]
  Fragment all atoms: [4, 36, 2, 32, 33, 3, 34, 35, 6, 39]
  

• C₅H₆N₁O₁
  Fragment probability: 0.36
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [4, 6, 11]
  Fragment all atoms: [4, 36, 2, 32, 33, 3, 34, 35, 6, 39, 11, 15, 14]
  

• C₄H₄N₁O₁
  Fragment probability: 0.33
  Fragment mass: 54.0473
  Fragment main chain atoms: [6, 11]
  Fragment all atoms: [6, 39, 4, 36, 2, 32, 33, 11, 15, 14]
  

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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