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

Submission ID: 2OR
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 0.86

List of identified carbohydrate fragments:

• C₅H₈N₂O₄
  Fragment probability: 0.67
  Fragment mass: 146.1441
  Fragment main chain atoms: [5, 3, 4, 2]
  Fragment all atoms: [5, 14, 13, 29, 3, 18, 7, 4, 19, 12, 28, 2, 17, 1, 15, 16, 10, 11, 27]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 117.10300000000001
  Fragment main chain atoms: [5, 3, 4]
  Fragment all atoms: [5, 14, 13, 29, 3, 18, 7, 4, 19, 12, 28]
  

• C₆H₈N₂O₄
  Fragment probability: 0.57
  Fragment mass: 207.20710000000008
  Fragment main chain atoms: [5, 3, 4, 2, 1, 10, 6]
  Fragment all atoms: [5, 14, 13, 29, 3, 18, 7, 4, 19, 12, 28, 2, 17, 11, 27, 1, 15, 16, 10, 6]
  

• C₅H₇N₂O₂
  Fragment probability: 0.46
  Fragment mass: 84.1194
  Fragment main chain atoms: [2, 4]
  Fragment all atoms: [2, 17, 1, 15, 16, 10, 11, 27, 4, 19, 3, 18, 5, 7, 12, 28]
  

• C₃H₄N₁O₁
  Fragment probability: 0.43
  Fragment mass: 116.14129999999999
  Fragment main chain atoms: [2, 1, 10, 6]
  Fragment all atoms: [2, 17, 11, 27, 1, 15, 16, 10, 6]
  

• C₆H₇N₂O₂
  Fragment probability: 0.39
  Fragment mass: 145.1824
  Fragment main chain atoms: [4, 2, 1, 10, 6]
  Fragment all atoms: [4, 19, 3, 18, 5, 7, 12, 28, 2, 17, 11, 27, 1, 15, 16, 10, 6]
  

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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