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

Submission ID: MXP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.83

List of identified carbohydrate fragments:

• C₉H₆O₄
  Fragment probability: 1.00
  Fragment mass: 152.1041
  Fragment main chain atoms: [19, 15, 18, 30, 22, 20]
  Fragment all atoms: [19, 25, 61, 15, 59, 18, 11, 54, 55, 8, 49, 50, 30, 22, 27, 20, 21, 17, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [2, 16]
  Fragment all atoms: [2, 34, 35, 36, 16]
  

• C₈H₅O₁
  Fragment probability: 0.22
  Fragment mass: 64.0851
  Fragment main chain atoms: [3, 17, 21]
  Fragment all atoms: [3, 37, 38, 39, 17, 13, 57, 12, 56, 21, 20, 19, 22, 26]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 100.09570000000002
  Fragment main chain atoms: [4, 29, 23, 24, 14]
  Fragment all atoms: [4, 40, 41, 42, 29, 23, 28, 24, 14, 58]
  

• C₅H₇
  Fragment probability: 0.35
  Fragment mass: 50.0586
  Fragment main chain atoms: [12, 13]
  Fragment all atoms: [12, 56, 16, 2, 10, 34, 35, 36, 52, 53, 13, 57]
  

• C₉H₅O₁
  Fragment probability: 0.19
  Fragment mass: 77.10369999999999
  Fragment main chain atoms: [13, 17, 21]
  Fragment all atoms: [13, 57, 12, 56, 16, 17, 3, 37, 38, 39, 21, 20, 19, 22, 26]
  

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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