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

Submission ID: 3P7
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.74
• Compound probability: 0.62

List of identified carbohydrate fragments:

• C₉H₆N₂O₆
  Fragment probability: 0.45
  Fragment mass: 183.11810000000003
  Fragment main chain atoms: [8, 18, 20, 14, 12, 15]
  Fragment all atoms: [8, 41, 21, 18, 17, 43, 29, 19, 28, 20, 14, 23, 12, 42, 10, 3, 4, 35, 36, 15, 25, 24, 46]
  

• C₄H₅N₂O₃
  Fragment probability: 0.55
  Fragment mass: 101.0805
  Fragment main chain atoms: [8, 18, 28, 2]
  Fragment all atoms: [8, 41, 21, 18, 17, 43, 29, 19, 20, 28, 2, 32, 33, 34]
  

• C₂H₁N₁O₂
  Fragment probability: 0.74
  Fragment mass: 70.0467
  Fragment main chain atoms: [8, 18]
  Fragment all atoms: [8, 41, 21, 18, 28, 20]
  

• C₁₀H₉N₂O₆
  Fragment probability: 0.48
  Fragment mass: 198.1525
  Fragment main chain atoms: [15, 12, 14, 20, 18, 28, 2]
  Fragment all atoms: [15, 25, 24, 46, 12, 42, 10, 3, 4, 35, 36, 14, 23, 20, 18, 8, 17, 41, 21, 43, 29, 19, 28, 2, 32, 33, 34]
  

• C₈H₅N₁O₅
  Fragment probability: 0.44
  Fragment mass: 167.11870000000002
  Fragment main chain atoms: [15, 12, 14, 20, 18]
  Fragment all atoms: [15, 25, 24, 46, 12, 42, 10, 3, 4, 35, 36, 14, 23, 20, 18, 8, 41, 21, 28]
  

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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