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

Submission ID: E13
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.42
• Compound probability: 0.64

List of identified carbohydrate fragments:

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 71.1404
  Fragment main chain atoms: [1, 35]
  Fragment all atoms: [1, 51, 52, 53, 35]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 71.1404
  Fragment main chain atoms: [2, 35]
  Fragment all atoms: [2, 54, 55, 56, 35]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 71.1404
  Fragment main chain atoms: [3, 35]
  Fragment all atoms: [3, 57, 58, 59, 35]
  

• C₁₁H₁₅N₃O₃
  Fragment probability: 0.42
  Fragment mass: 213.25290000000004
  Fragment main chain atoms: [4, 36, 28, 31, 39, 25, 27, 33]
  Fragment all atoms: [4, 60, 61, 62, 36, 5, 6, 63, 64, 65, 66, 67, 68, 28, 97, 41, 31, 45, 39, 25, 94, 20, 88, 89, 23, 27, 96, 43, 103, 33, 47, 42]
  

• C₁₈H₂₁N₄O₆
  Fragment probability: 0.41
  Fragment mass: 295.2475999999999
  Fragment main chain atoms: [9, 49, 34, 40, 26, 30, 41, 28, 31, 39, 25, 27, 33]
  Fragment all atoms: [9, 75, 76, 77, 49, 34, 48, 40, 26, 95, 24, 19, 18, 87, 86, 30, 44, 41, 28, 97, 36, 4, 5, 6, 60, 61, 62, 63, 64, 65, 66, 67, 68, 31, 45, 39, 25, 94, 20, 88, 89, 23, 27, 96, 43, 103, 33, 47, 42]
  

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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