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

Submission ID: NXD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.96

List of identified carbohydrate fragments:

• C₁₀H₁₄N₁O₇
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [6, 3, 14, 27, 10, 8, 5, 46, 1, 17, 18, 19, 38, 47]
  Fragment all atoms: [6, 3, 34, 35, 14, 13, 24, 25, 50, 26, 27, 10, 42, 9, 41, 7, 39, 21, 49, 8, 40, 5, 46, 1, 28, 29, 30, 17, 18, 19, 38, 47]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 84.0963
  Fragment main chain atoms: [7, 9]
  Fragment all atoms: [7, 39, 4, 36, 37, 16, 20, 48, 9, 41, 21, 49]
  

• C₄H₄N₂O₃
  Fragment probability: 0.50
  Fragment mass: 128.1058
  Fragment main chain atoms: [7, 4, 16, 12, 11]
  Fragment all atoms: [7, 39, 20, 48, 4, 36, 37, 16, 12, 23, 11, 22, 15]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 112.1064
  Fragment main chain atoms: [7, 4, 16, 12]
  Fragment all atoms: [7, 39, 20, 48, 4, 36, 37, 16, 12, 23]
  

• C₅H₆N₂O₄
  Fragment probability: 0.58
  Fragment mass: 157.1238
  Fragment main chain atoms: [9, 7, 4, 16, 12, 11]
  Fragment all atoms: [9, 41, 21, 49, 7, 39, 20, 48, 4, 36, 37, 16, 12, 23, 11, 22, 15]
  

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 141.1244
  Fragment main chain atoms: [9, 7, 4, 16, 12]
  Fragment all atoms: [9, 41, 21, 49, 7, 39, 20, 48, 4, 36, 37, 16, 12, 23]
  

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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