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

Submission ID: 2H9
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.84
• Compound probability: 0.71

List of identified carbohydrate fragments:

• C₇H₉N₂O₃
  Fragment probability: 0.47
  Fragment mass: 209.11670000000004
  Fragment main chain atoms: [8, 27, 28, 17, 10, 14]
  Fragment all atoms: [8, 38, 39, 11, 41, 15, 16, 27, 28, 17, 10, 40, 6, 34, 35, 7, 36, 37, 14, 21, 22, 45]
  

• C₄H₄N₁O₄
  Fragment probability: 0.84
  Fragment mass: 127.0979
  Fragment main chain atoms: [8, 11, 16, 13]
  Fragment all atoms: [8, 38, 39, 27, 11, 41, 15, 23, 24, 46, 16, 13, 20]
  

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [12, 7, 6, 10, 14]
  Fragment all atoms: [12, 18, 19, 44, 7, 36, 37, 6, 34, 35, 10, 40, 17, 14, 21, 22, 45]
  

• C₇H₁₀N₂O₅
  Fragment probability: 0.62
  Fragment mass: 254.13410000000005
  Fragment main chain atoms: [14, 10, 17, 28, 27, 8, 11, 15]
  Fragment all atoms: [14, 21, 22, 45, 10, 40, 6, 34, 35, 7, 36, 37, 17, 28, 27, 8, 38, 39, 11, 41, 16, 15, 23, 24, 46]
  

• C₈H₁₀N₂O₆
  Fragment probability: 0.61
  Fragment mass: 278.1555
  Fragment main chain atoms: [14, 10, 17, 28, 27, 8, 11, 16, 13]
  Fragment all atoms: [14, 21, 22, 45, 10, 40, 6, 34, 35, 7, 36, 37, 17, 28, 27, 8, 38, 39, 11, 41, 15, 23, 24, 46, 16, 13, 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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