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

Submission ID: CX1
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.40
• Compound probability: 0.60

List of identified carbohydrate fragments:

• C₁₇H₁₄N₃O₆
  Fragment probability: 0.35
  Fragment mass: 325.2965999999999
  Fragment main chain atoms: [20, 45, 33, 37, 27, 31, 38, 29, 30, 36, 28, 32]
  Fragment all atoms: [20, 70, 71, 24, 11, 10, 58, 57, 45, 33, 44, 37, 27, 73, 18, 67, 68, 25, 31, 41, 38, 29, 75, 17, 65, 66, 22, 30, 40, 36, 28, 74, 16, 63, 64, 23, 32, 42, 43, 80]
  

• C₁₀H₁₀N₂O₃
  Fragment probability: 0.36
  Fragment mass: 196.1829
  Fragment main chain atoms: [20, 45, 33, 37, 27, 31, 38, 1]
  Fragment all atoms: [20, 70, 71, 24, 11, 10, 58, 57, 45, 33, 44, 37, 27, 73, 18, 67, 68, 25, 31, 41, 38, 1, 46, 47, 48]
  

• C₉H₁₀N₂O₃
  Fragment probability: 0.40
  Fragment mass: 199.1835
  Fragment main chain atoms: [32, 28, 36, 30, 29, 38, 1]
  Fragment all atoms: [32, 42, 43, 80, 28, 74, 16, 63, 64, 23, 36, 30, 40, 29, 75, 17, 65, 66, 22, 38, 1, 46, 47, 48]
  

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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