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

Submission ID: 5N6
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₁₀H₁₅N₁O₇
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [7, 3, 13, 24, 11, 9, 5, 40, 1, 15, 14, 35, 17, 41]
  Fragment all atoms: [7, 3, 31, 32, 13, 12, 20, 21, 44, 22, 45, 24, 11, 39, 10, 38, 8, 36, 19, 43, 9, 37, 5, 40, 1, 25, 26, 27, 15, 14, 35, 17, 41]
  

• C₃H₅O₂
  Fragment probability: 0.75
  Fragment mass: 87.0969
  Fragment main chain atoms: [4, 23, 6]
  Fragment all atoms: [4, 33, 34, 23, 6, 2, 28, 29, 30, 16]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 102.08840000000001
  Fragment main chain atoms: [4, 8, 10]
  Fragment all atoms: [4, 33, 34, 23, 8, 36, 18, 42, 10, 38, 19, 43]
  

• C₄H₇O₃
  Fragment probability: 0.81
  Fragment mass: 100.11550000000001
  Fragment main chain atoms: [6, 23, 4, 8]
  Fragment all atoms: [6, 2, 28, 29, 30, 16, 23, 4, 33, 34, 8, 36, 18, 42]
  

• C₅H₉O₄
  Fragment probability: 0.85
  Fragment mass: 129.13350000000003
  Fragment main chain atoms: [6, 23, 4, 8, 10]
  Fragment all atoms: [6, 2, 28, 29, 30, 16, 23, 4, 33, 34, 8, 36, 18, 42, 10, 38, 19, 43]
  

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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