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

Submission ID: CES
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.65

List of identified carbohydrate fragments:

• C₅H₂N₂O₂
  Fragment probability: 0.25
  Fragment mass: 110.06750000000001
  Fragment main chain atoms: [10, 8, 25]
  Fragment all atoms: [10, 12, 19, 16, 18, 8, 4, 34, 3, 33, 25]
  

• C₈H₇N₃O₅
  Fragment probability: 0.45
  Fragment mass: 214.1552
  Fragment main chain atoms: [15, 11, 16, 12, 10, 18, 24, 2]
  Fragment all atoms: [15, 23, 22, 43, 11, 38, 13, 39, 17, 16, 12, 19, 10, 8, 4, 34, 25, 18, 24, 2, 30, 31, 32]
  

• C₅H₃N₂O₃
  Fragment probability: 0.38
  Fragment mass: 169.1147
  Fragment main chain atoms: [15, 11, 16, 12, 10]
  Fragment all atoms: [15, 23, 22, 43, 11, 38, 13, 39, 17, 16, 12, 19, 10]
  

• C₄H₃N₂O₃
  Fragment probability: 0.45
  Fragment mass: 139.11190000000002
  Fragment main chain atoms: [15, 11, 16, 12]
  Fragment all atoms: [15, 23, 22, 43, 11, 38, 13, 39, 17, 16, 12, 19]
  

• C₂H₃N₁O₁
  Fragment probability: 0.50
  Fragment mass: 97.072
  Fragment main chain atoms: [2, 24, 18, 10]
  Fragment all atoms: [2, 30, 31, 32, 24, 18, 10]
  

• C₅H₄N₂O₃
  Fragment probability: 0.42
  Fragment mass: 113.0714
  Fragment main chain atoms: [2, 24, 18, 10, 12]
  Fragment all atoms: [2, 30, 31, 32, 24, 18, 10, 8, 4, 34, 25, 12, 19, 16]
  

• C₂N₁O₁
  Fragment probability: 0.20
  Fragment mass: 68.0309
  Fragment main chain atoms: [10, 12]
  Fragment all atoms: [10, 12, 19, 16]
  

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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