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

Submission ID: BFO
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.53
• Compound probability: 0.76

List of identified carbohydrate fragments:

• C₇H₁₀N₁O₃
  Fragment probability: 0.53
  Fragment mass: 113.0912
  Fragment main chain atoms: [20, 29, 31, 33]
  Fragment all atoms: [20, 76, 39, 29, 83, 23, 81, 2, 4, 50, 51, 52, 56, 57, 31, 85, 40, 89, 33, 42, 36]
  

• C₇H₇N₁O₂
  Fragment probability: 0.37
  Fragment mass: 82.0805
  Fragment main chain atoms: [21, 45, 34]
  Fragment all atoms: [21, 77, 78, 25, 11, 12, 65, 66, 45, 34, 30, 84, 15, 69, 70, 38, 43]
  

• C₁₁H₁₃N₂O₃
  Fragment probability: 0.40
  Fragment mass: 183.18410000000003
  Fragment main chain atoms: [21, 45, 34, 30, 38, 32, 24, 3]
  Fragment all atoms: [21, 77, 78, 25, 11, 12, 65, 66, 45, 34, 43, 30, 84, 15, 69, 70, 10, 63, 64, 38, 32, 41, 24, 82, 37, 3, 53, 54, 55]
  

• C₁₂H₁₃N₂O₅
  Fragment probability: 0.44
  Fragment mass: 227.1936
  Fragment main chain atoms: [22, 46, 35, 37, 24, 32, 38, 30, 34]
  Fragment all atoms: [22, 79, 80, 26, 16, 19, 71, 75, 46, 35, 44, 37, 24, 82, 3, 53, 54, 55, 32, 41, 38, 30, 84, 15, 69, 70, 10, 63, 64, 34, 43, 45]
  

• C₇H₉N₂O₃
  Fragment probability: 0.47
  Fragment mass: 157.1469
  Fragment main chain atoms: [34, 30, 38, 32, 24, 3]
  Fragment all atoms: [34, 43, 45, 30, 84, 15, 69, 70, 10, 63, 64, 38, 32, 41, 24, 82, 37, 3, 53, 54, 55]
  

• C₆H₇N₂O₃
  Fragment probability: 0.46
  Fragment mass: 171.17340000000004
  Fragment main chain atoms: [34, 30, 15, 10, 18, 36, 33]
  Fragment all atoms: [34, 43, 45, 30, 84, 38, 15, 69, 70, 10, 63, 64, 18, 73, 74, 36, 33, 42]
  

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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