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

Submission ID: W72
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:

• C₅H₁₀N₁O₃
  Fragment probability: 1.00
  Fragment mass: 160.17060000000004
  Fragment main chain atoms: [12, 4, 7, 5, 1]
  Fragment all atoms: [12, 4, 28, 3, 26, 27, 13, 35, 7, 31, 16, 38, 5, 29, 14, 36, 1, 22, 23]
  

• C₆H₁₁N₁O₆
  Fragment probability: 0.92
  Fragment mass: 176.14690000000004
  Fragment main chain atoms: [11, 10, 9, 8, 6]
  Fragment all atoms: [11, 20, 21, 42, 10, 34, 19, 41, 9, 33, 18, 40, 8, 32, 17, 39, 6, 30, 2, 24, 25, 12, 15, 37]
  

• C₆H₁₁O₆
  Fragment probability: 0.99
  Fragment mass: 148.11370000000002
  Fragment main chain atoms: [11, 10, 9, 8]
  Fragment all atoms: [11, 20, 21, 42, 10, 34, 19, 41, 9, 33, 18, 40, 8, 32, 6, 30, 2, 24, 25, 15, 37, 17, 39]
  

• C₅H₈O₅
  Fragment probability: 0.98
  Fragment mass: 118.08780000000002
  Fragment main chain atoms: [11, 10, 9]
  Fragment all atoms: [11, 20, 21, 42, 10, 34, 19, 41, 9, 33, 8, 32, 6, 30, 17, 39, 18, 40]
  

• C₂H₃O₃
  Fragment probability: 0.88
  Fragment mass: 88.06190000000001
  Fragment main chain atoms: [11, 10]
  Fragment all atoms: [11, 20, 21, 42, 10, 34, 19, 41]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 84.0963
  Fragment main chain atoms: [6, 8]
  Fragment all atoms: [6, 30, 2, 24, 25, 12, 15, 37, 8, 32, 17, 39]
  

• C₄H₈N₁O₃
  Fragment probability: 0.78
  Fragment mass: 114.12220000000002
  Fragment main chain atoms: [6, 8, 9]
  Fragment all atoms: [6, 30, 2, 24, 25, 12, 15, 37, 8, 32, 17, 39, 9, 33, 18, 40]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 86.08900000000001
  Fragment main chain atoms: [8, 9]
  Fragment all atoms: [8, 32, 6, 30, 2, 24, 25, 15, 37, 17, 39, 9, 33, 18, 40]
  

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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