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

Submission ID: BN6
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.56
• Compound probability: 0.76

List of identified carbohydrate fragments:

• C₂₃H₂₇N₆O₉
  Fragment probability: 0.43
  Fragment mass: 467.38929999999993
  Fragment main chain atoms: [20, 50, 35, 39, 28, 31, 40, 41, 34, 37, 26, 30, 32, 36, 18, 27, 38, 29, 33]
  Fragment all atoms: [20, 86, 87, 21, 88, 1, 2, 51, 52, 53, 54, 55, 56, 50, 35, 49, 39, 28, 93, 24, 91, 9, 10, 66, 67, 68, 69, 31, 44, 40, 41, 34, 48, 37, 26, 92, 17, 80, 81, 22, 89, 30, 95, 43, 101, 32, 45, 36, 18, 82, 83, 27, 42, 38, 29, 94, 25, 11, 12, 70, 71, 33, 46, 47, 102]
  

• C₄H₉O₁
  Fragment probability: 0.56
  Fragment mass: 73.1133
  Fragment main chain atoms: [20, 21, 1]
  Fragment all atoms: [20, 86, 87, 50, 21, 88, 2, 54, 55, 56, 1, 51, 52, 53]
  

• C₁₆H₂₁N₅O₆
  Fragment probability: 0.45
  Fragment mass: 325.2768
  Fragment main chain atoms: [20, 50, 35, 39, 28, 31, 40, 41, 34, 37, 26, 30, 32]
  Fragment all atoms: [20, 86, 87, 21, 88, 1, 2, 51, 52, 53, 54, 55, 56, 50, 35, 49, 39, 28, 93, 24, 91, 9, 10, 66, 67, 68, 69, 31, 44, 40, 41, 34, 48, 37, 26, 92, 17, 80, 81, 22, 89, 30, 95, 43, 101, 32, 45, 36]
  

• C₈H₆N₂O₄
  Fragment probability: 0.39
  Fragment mass: 184.1491
  Fragment main chain atoms: [33, 29, 38, 27, 18, 36, 32]
  Fragment all atoms: [33, 46, 47, 102, 29, 94, 25, 11, 12, 70, 71, 38, 27, 42, 18, 82, 83, 36, 32, 45]
  

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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