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

Submission ID: 48G
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.29

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [59, 58, 57, 54, 73, 60, 69, 171, 179, 68, 170, 178, 169, 67, 177]
  Fragment all atoms: [59, 58, 57, 54, 167, 48, 163, 164, 72, 73, 60, 172, 71, 69, 171, 179, 68, 170, 178, 169, 67, 177]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [47, 52, 56, 53]
  Fragment all atoms: [47, 161, 162, 71, 52, 165, 62, 56, 168, 66, 176, 53, 166, 45, 157, 158, 36, 146, 147, 64, 175]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 101.10360000000001
  Fragment main chain atoms: [47, 52, 56]
  Fragment all atoms: [47, 161, 162, 71, 52, 165, 62, 56, 168, 66, 176]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 68.0969
  Fragment main chain atoms: [53, 56]
  Fragment all atoms: [53, 166, 45, 157, 158, 36, 146, 147, 64, 175, 56, 168, 52, 165, 47, 161, 162, 62, 66, 176]
  

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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