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

Submission ID: 49Y
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.48

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [45, 44, 43, 40, 56, 46, 135, 54, 143, 134, 53, 142, 52, 133, 141]
  Fragment all atoms: [45, 44, 43, 40, 131, 34, 123, 124, 48, 138, 56, 46, 136, 55, 135, 54, 143, 134, 53, 142, 52, 133, 141]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [35, 38, 42, 39]
  Fragment all atoms: [35, 125, 126, 55, 38, 129, 47, 42, 132, 51, 140, 39, 130, 31, 117, 118, 27, 109, 110, 49, 139]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 101.10360000000001
  Fragment main chain atoms: [35, 38, 42]
  Fragment all atoms: [35, 125, 126, 55, 38, 129, 47, 42, 132, 51, 140]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 68.0969
  Fragment main chain atoms: [39, 42]
  Fragment all atoms: [39, 130, 31, 117, 118, 27, 109, 110, 49, 139, 42, 132, 38, 129, 35, 125, 126, 47, 51, 140]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [20, 24]
  Fragment all atoms: [20, 97, 19, 95, 96, 22, 100, 101, 24, 104, 28, 111, 112, 32, 119, 120]
  

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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