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

Submission ID: 52G
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.53

List of identified carbohydrate fragments:

• C₆H₁₀O₅
  Fragment probability: 1.00
  Fragment mass: 162.14020000000005
  Fragment main chain atoms: [41, 37, 35, 21, 91, 53, 81, 147, 180, 79, 145, 178]
  Fragment all atoms: [41, 151, 94, 37, 35, 21, 137, 3, 104, 105, 106, 91, 53, 154, 93, 81, 147, 180, 79, 145, 178]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [38, 40, 36, 28, 92, 52, 82, 148, 181, 80, 146, 179]
  Fragment all atoms: [38, 40, 150, 95, 36, 28, 142, 15, 130, 131, 76, 176, 92, 52, 153, 94, 82, 148, 181, 80, 146, 179]
  

• C₁₀H₁₁N₂O₅
  Fragment probability: 0.48
  Fragment mass: 226.20879999999997
  Fragment main chain atoms: [11, 8, 23, 69, 49, 33, 72, 48]
  Fragment all atoms: [11, 123, 124, 75, 175, 8, 117, 118, 23, 139, 34, 144, 20, 136, 78, 177, 69, 49, 87, 33, 143, 39, 149, 25, 93, 72, 48, 86]
  

• C₅H₈N₁O₁
  Fragment probability: 0.45
  Fragment mass: 70.1127
  Fragment main chain atoms: [4, 55, 5]
  Fragment all atoms: [4, 107, 108, 109, 55, 42, 152, 50, 73, 90, 182, 5, 110, 111, 112]
  

• C₄H₄N₁O₁
  Fragment probability: 0.33
  Fragment mass: 124.1435
  Fragment main chain atoms: [47, 64, 9, 6, 29]
  Fragment all atoms: [47, 85, 64, 9, 119, 120, 6, 113, 114, 29]
  

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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