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

Submission ID: 042
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.65
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₅H₇O₃
  Fragment probability: 0.65
  Fragment mass: 86.089
  Fragment main chain atoms: [6, 25, 16]
  Fragment all atoms: [6, 41, 42, 2, 30, 31, 32, 25, 16, 12, 48, 11, 47, 26, 24]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [15, 9, 7, 3]
  Fragment all atoms: [15, 22, 23, 52, 9, 45, 17, 7, 43, 5, 39, 40, 1, 27, 28, 29, 3, 33, 34, 35]
  

• C₉H₁₄N₂O₄
  Fragment probability: 0.55
  Fragment mass: 187.17280000000002
  Fragment main chain atoms: [15, 9, 17, 13, 10, 8, 4]
  Fragment all atoms: [15, 22, 23, 52, 9, 45, 7, 43, 3, 5, 33, 34, 35, 39, 40, 17, 13, 20, 10, 46, 18, 8, 44, 19, 51, 4, 36, 37, 38]
  

• C₁₀H₁₄N₂O₅
  Fragment probability: 0.55
  Fragment mass: 213.16710000000003
  Fragment main chain atoms: [15, 9, 17, 13, 10, 18, 14]
  Fragment all atoms: [15, 22, 23, 52, 9, 45, 7, 43, 3, 5, 33, 34, 35, 39, 40, 17, 13, 20, 10, 46, 8, 44, 4, 36, 37, 38, 19, 51, 18, 14, 21]
  

• C₅H₆N₂O₃
  Fragment probability: 0.50
  Fragment mass: 142.1323
  Fragment main chain atoms: [4, 8, 10, 18, 14]
  Fragment all atoms: [4, 36, 37, 38, 8, 44, 19, 51, 10, 46, 13, 20, 17, 18, 14, 21]
  

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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