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

Submission ID: 7BO
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:

• C₁₀H₁₄N₂O₆
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [12, 6, 24, 43, 22, 17, 10, 73, 1, 26, 32, 33, 62, 76]
  Fragment all atoms: [12, 6, 55, 56, 24, 23, 40, 41, 82, 29, 43, 22, 71, 18, 67, 13, 63, 36, 78, 17, 66, 10, 73, 1, 44, 45, 46, 26, 32, 33, 62, 76]
  

• C₈H₁₅O₅
  Fragment probability: 1.00
  Fragment mass: 177.17460000000005
  Fragment main chain atoms: [19, 21, 20, 15, 42, 14, 37, 68, 79, 39, 70, 81, 69, 38, 80]
  Fragment all atoms: [19, 21, 20, 15, 65, 9, 60, 61, 31, 75, 42, 14, 64, 4, 51, 52, 5, 53, 54, 37, 68, 79, 39, 70, 81, 69, 38, 80]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [8, 13]
  Fragment all atoms: [8, 58, 59, 30, 74, 13, 63, 34, 77]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [8, 13, 18]
  Fragment all atoms: [8, 58, 59, 30, 74, 13, 63, 34, 77, 18, 67, 36, 78]
  

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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