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

Submission ID: EPW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.63
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₁₇H₂₈N₂O₇
  Fragment probability: 0.58
  Fragment mass: 284.22169999999994
  Fragment main chain atoms: [16, 10, 13, 15, 18, 11, 14, 19, 12, 17]
  Fragment all atoms: [16, 24, 23, 55, 10, 48, 7, 45, 1, 2, 27, 28, 29, 30, 31, 32, 13, 51, 20, 54, 15, 22, 18, 11, 49, 8, 46, 3, 4, 33, 34, 35, 36, 37, 38, 14, 21, 19, 12, 50, 9, 47, 5, 6, 39, 40, 41, 42, 43, 44, 17, 26, 25, 56]
  

• C₇H₁₁N₁O₄
  Fragment probability: 0.63
  Fragment mass: 129.09060000000002
  Fragment main chain atoms: [16, 10, 13, 15]
  Fragment all atoms: [16, 24, 23, 55, 10, 48, 7, 45, 1, 2, 27, 28, 29, 30, 31, 32, 13, 51, 20, 54, 15, 22, 18]
  

• C₁₀H₁₇N₂O₃
  Fragment probability: 0.52
  Fragment mass: 185.19989999999999
  Fragment main chain atoms: [17, 12, 19, 14, 11, 8, 3]
  Fragment all atoms: [17, 26, 25, 56, 12, 50, 9, 47, 5, 6, 39, 40, 41, 42, 43, 44, 19, 14, 21, 11, 49, 18, 8, 46, 4, 36, 37, 38, 3, 33, 34, 35]
  

• C₅H₉N₁O₂
  Fragment probability: 0.59
  Fragment mass: 116.13800000000002
  Fragment main chain atoms: [17, 12, 9, 5]
  Fragment all atoms: [17, 26, 25, 56, 12, 50, 19, 9, 47, 6, 42, 43, 44, 5, 39, 40, 41]
  

• C₁₁H₁₇N₂O₄
  Fragment probability: 0.52
  Fragment mass: 197.16770000000005
  Fragment main chain atoms: [17, 12, 19, 14, 11, 18, 15]
  Fragment all atoms: [17, 26, 25, 56, 12, 50, 9, 47, 5, 6, 39, 40, 41, 42, 43, 44, 19, 14, 21, 11, 49, 8, 46, 3, 4, 33, 34, 35, 36, 37, 38, 18, 15, 22]
  

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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