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

Submission ID: 8UX
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.64
• Compound probability: 0.83

List of identified carbohydrate fragments:

• C₇H₁₁N₁O₄
  Fragment probability: 0.63
  Fragment mass: 160.14750000000004
  Fragment main chain atoms: [11, 7, 17, 9, 12]
  Fragment all atoms: [11, 18, 19, 41, 7, 35, 1, 24, 25, 26, 17, 9, 36, 2, 27, 28, 3, 29, 30, 12, 20, 21, 42]
  

• C₁₁H₁₅N₂O₆
  Fragment probability: 0.56
  Fragment mass: 261.25110000000006
  Fragment main chain atoms: [11, 7, 17, 9, 2, 3, 15, 10, 13]
  Fragment all atoms: [11, 18, 19, 41, 7, 35, 1, 24, 25, 26, 17, 9, 36, 12, 20, 21, 42, 2, 27, 28, 3, 29, 30, 15, 10, 37, 4, 31, 32, 8, 13, 22, 23, 43]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 88.08500000000001
  Fragment main chain atoms: [11, 7, 1]
  Fragment all atoms: [11, 18, 19, 41, 7, 35, 17, 1, 24, 25, 26]
  

• C₈H₁₀N₂O₄
  Fragment probability: 0.50
  Fragment mass: 188.1807
  Fragment main chain atoms: [12, 9, 2, 3, 15, 10, 13]
  Fragment all atoms: [12, 20, 21, 42, 9, 36, 17, 2, 27, 28, 3, 29, 30, 15, 10, 37, 4, 31, 32, 8, 13, 22, 23, 43]
  

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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