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

Submission ID: ESY
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.53
• Compound probability: 0.79

List of identified carbohydrate fragments:

• C₇H₁₀N₁O₃
  Fragment probability: 0.53
  Fragment mass: 113.0912
  Fragment main chain atoms: [19, 26, 28, 30]
  Fragment all atoms: [19, 73, 36, 26, 80, 22, 78, 2, 4, 47, 48, 49, 53, 54, 28, 82, 37, 86, 30, 39, 33]
  

• C₇H₇N₁O₂
  Fragment probability: 0.37
  Fragment mass: 82.0805
  Fragment main chain atoms: [20, 42, 31]
  Fragment all atoms: [20, 74, 75, 24, 13, 14, 65, 66, 42, 31, 27, 81, 17, 69, 70, 35, 40]
  

• C₁₁H₁₃N₂O₃
  Fragment probability: 0.40
  Fragment mass: 183.18410000000003
  Fragment main chain atoms: [20, 42, 31, 27, 35, 29, 23, 3]
  Fragment all atoms: [20, 74, 75, 24, 13, 14, 65, 66, 42, 31, 40, 27, 81, 17, 69, 70, 11, 61, 62, 35, 29, 38, 23, 79, 34, 3, 50, 51, 52]
  

• C₁₂H₁₃N₂O₅
  Fragment probability: 0.44
  Fragment mass: 227.1936
  Fragment main chain atoms: [21, 43, 32, 34, 23, 29, 35, 27, 31]
  Fragment all atoms: [21, 76, 77, 25, 15, 16, 67, 68, 43, 32, 41, 34, 23, 79, 3, 50, 51, 52, 29, 38, 35, 27, 81, 17, 69, 70, 11, 61, 62, 31, 40, 42]
  

• C₇H₉N₂O₃
  Fragment probability: 0.47
  Fragment mass: 157.1469
  Fragment main chain atoms: [31, 27, 35, 29, 23, 3]
  Fragment all atoms: [31, 40, 42, 27, 81, 17, 69, 70, 11, 61, 62, 35, 29, 38, 23, 79, 34, 3, 50, 51, 52]
  

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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