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

Submission ID: XT1
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.55

List of identified carbohydrate fragments:

• C₁₀H₁₅O₄
  Fragment probability: 1.00
  Fragment mass: 171.17010000000005
  Fragment main chain atoms: [34, 53, 39, 30, 37, 40, 120, 48, 126]
  Fragment all atoms: [34, 117, 16, 93, 94, 18, 97, 98, 53, 39, 122, 33, 116, 22, 105, 106, 46, 124, 30, 6, 74, 75, 37, 40, 123, 57, 120, 48, 126]
  

• C₉H₁₂O₄
  Fragment probability: 1.00
  Fragment mass: 142.15210000000002
  Fragment main chain atoms: [18, 16, 34, 40, 57, 43]
  Fragment all atoms: [18, 97, 98, 16, 93, 94, 34, 117, 53, 40, 123, 37, 120, 30, 48, 126, 57, 43, 17, 95, 96, 15, 91, 92, 54]
  

• C₅H₈O₃
  Fragment probability: 0.70
  Fragment mass: 86.08900000000001
  Fragment main chain atoms: [41, 42, 7]
  Fragment all atoms: [41, 49, 50, 127, 42, 24, 108, 109, 32, 115, 51, 128, 7, 76, 77, 78]
  

• C₇H₁₀O₁
  Fragment probability: 0.43
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [10, 11]
  Fragment all atoms: [10, 83, 26, 110, 2, 35, 62, 63, 64, 118, 11, 84, 31, 114, 15, 91, 92, 54]
  

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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