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

Submission ID: 3LB
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.81
• Compound probability: 0.36

List of identified carbohydrate fragments:

• C₅H₆N₂O₁
  Fragment probability: 0.33
  Fragment mass: 126.15600000000002
  Fragment main chain atoms: [12, 16, 14, 7, 5]
  Fragment all atoms: [12, 76, 38, 16, 79, 30, 14, 78, 32, 7, 68, 69, 5, 65]
  

• C₆H₅N₂O₂
  Fragment probability: 0.32
  Fragment mass: 151.1226
  Fragment main chain atoms: [12, 16, 30, 22, 20]
  Fragment all atoms: [12, 76, 38, 16, 79, 14, 78, 7, 68, 69, 32, 30, 22, 41, 20]
  

• C₅H₅N₂O₂
  Fragment probability: 0.38
  Fragment mass: 123.1125
  Fragment main chain atoms: [12, 16, 30, 22]
  Fragment all atoms: [12, 76, 38, 16, 79, 14, 78, 7, 68, 69, 32, 30, 22, 41]
  

• C₄H₇O₃
  Fragment probability: 0.81
  Fragment mass: 87.09690000000002
  Fragment main chain atoms: [23, 27, 2]
  Fragment all atoms: [23, 42, 43, 87, 27, 3, 59, 60, 61, 50, 2, 56, 57, 58]
  

• C₄H₆
  Fragment probability: 0.38
  Fragment mass: 41.0716
  Fragment main chain atoms: [1, 5]
  Fragment all atoms: [1, 54, 55, 5, 65, 7, 68, 69, 14, 78]
  

• C₇H₆N₂O₂
  Fragment probability: 0.31
  Fragment mass: 192.1942
  Fragment main chain atoms: [5, 7, 14, 16, 30, 22, 20]
  Fragment all atoms: [5, 65, 7, 68, 69, 14, 78, 32, 16, 79, 12, 76, 38, 30, 22, 41, 20]
  

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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