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

Submission ID: BDU
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.64

List of identified carbohydrate fragments:

• C₁₀H₁₄N₁O₇
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [18, 12, 25, 36, 22, 20, 14, 62, 1, 28, 27, 29, 56, 63]
  Fragment all atoms: [18, 12, 52, 53, 25, 24, 33, 34, 66, 35, 36, 22, 60, 21, 59, 19, 57, 31, 65, 20, 58, 14, 62, 1, 37, 38, 39, 28, 27, 29, 56, 63]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 84.0963
  Fragment main chain atoms: [19, 21]
  Fragment all atoms: [19, 57, 13, 54, 55, 26, 30, 64, 21, 59, 31, 65]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 96.107
  Fragment main chain atoms: [19, 13, 26, 23]
  Fragment all atoms: [19, 57, 30, 64, 13, 54, 55, 26, 23, 32]
  

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 125.125
  Fragment main chain atoms: [21, 19, 13, 26, 23]
  Fragment all atoms: [21, 59, 31, 65, 19, 57, 30, 64, 13, 54, 55, 26, 23, 32]
  

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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