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

Submission ID: 1DS
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.79

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [19, 18, 16, 13, 32, 21, 65, 29, 73, 64, 28, 72, 62, 26, 70]
  Fragment all atoms: [19, 18, 16, 13, 60, 10, 54, 55, 23, 68, 32, 21, 67, 34, 65, 29, 73, 64, 28, 72, 62, 26, 70]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 162.14020000000002
  Fragment main chain atoms: [20, 17, 14, 33, 22]
  Fragment all atoms: [20, 66, 30, 74, 17, 63, 27, 71, 14, 61, 11, 56, 57, 24, 69, 33, 22, 12, 58, 59, 31, 34]
  

• C₆H₇O₄
  Fragment probability: 0.62
  Fragment mass: 100.0726
  Fragment main chain atoms: [12, 31, 15]
  Fragment all atoms: [12, 58, 59, 22, 20, 66, 33, 34, 31, 15, 9, 52, 53, 8, 50, 51, 25]
  

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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