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

Submission ID: BVS
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.56
• Compound probability: 0.73

List of identified carbohydrate fragments:

• C₅H₃O₄
  Fragment probability: 0.55
  Fragment mass: 115.0641
  Fragment main chain atoms: [6, 10, 13]
  Fragment all atoms: [6, 23, 9, 8, 12, 10, 11, 14, 15, 25, 13, 24]
  

• C₇H₅O₄
  Fragment probability: 0.46
  Fragment mass: 111.07540000000002
  Fragment main chain atoms: [11, 10, 6, 9]
  Fragment all atoms: [11, 14, 15, 25, 10, 13, 24, 6, 23, 9, 8, 5, 4, 22, 21, 12]
  

• C₄H₃O₃
  Fragment probability: 0.56
  Fragment mass: 70.04670000000002
  Fragment main chain atoms: [11, 10]
  Fragment all atoms: [11, 14, 15, 25, 10, 6, 23, 9, 13, 24]
  

• C₅H₃O₁
  Fragment probability: 0.25
  Fragment mass: 66.05799999999999
  Fragment main chain atoms: [6, 9]
  Fragment all atoms: [6, 23, 9, 8, 5, 4, 22, 21, 12]
  

• C₄H₂O₂
  Fragment probability: 0.38
  Fragment mass: 98.0568
  Fragment main chain atoms: [6, 10]
  Fragment all atoms: [6, 23, 9, 8, 12, 10, 13, 24]
  

• C₆H₄O₂
  Fragment probability: 0.33
  Fragment mass: 94.0681
  Fragment main chain atoms: [9, 6, 10]
  Fragment all atoms: [9, 8, 5, 4, 22, 21, 12, 6, 23, 10, 13, 24]
  

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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