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

Submission ID: 8ML
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.33

List of identified carbohydrate fragments:

• C₇H₁₃N₁O₆
  Fragment probability: 0.83
  Fragment mass: 190.17340000000004
  Fragment main chain atoms: [7, 12, 14, 15, 18, 8]
  Fragment all atoms: [7, 55, 56, 37, 12, 59, 24, 67, 14, 61, 25, 68, 15, 62, 26, 69, 18, 17, 63, 22, 27, 70, 8, 57, 58, 23, 66]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [7, 12, 14]
  Fragment all atoms: [7, 55, 56, 37, 12, 59, 24, 67, 14, 61, 25, 68]
  

• C₇H₁₂O₅
  Fragment probability: 0.79
  Fragment mass: 132.11430000000001
  Fragment main chain atoms: [7, 12, 14, 15]
  Fragment all atoms: [7, 55, 56, 37, 12, 59, 24, 67, 14, 61, 25, 68, 15, 62, 18, 8, 17, 57, 58, 63, 27, 70, 26, 69]
  

• C₇H₁₃N₁O₅
  Fragment probability: 0.77
  Fragment mass: 143.14020000000002
  Fragment main chain atoms: [8, 18, 15, 14]
  Fragment all atoms: [8, 57, 58, 23, 66, 18, 17, 63, 22, 27, 70, 15, 62, 26, 69, 14, 61, 12, 59, 7, 55, 56, 24, 67, 25, 68]
  

• C₄H₇N₁O₃
  Fragment probability: 0.72
  Fragment mass: 113.11430000000001
  Fragment main chain atoms: [8, 18, 15]
  Fragment all atoms: [8, 57, 58, 23, 66, 18, 17, 63, 22, 27, 70, 15, 62, 26, 69]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 83.08840000000001
  Fragment main chain atoms: [8, 18]
  Fragment all atoms: [8, 57, 58, 23, 66, 18, 17, 63, 22, 27, 70]
  

• C₇H₁₂O₄
  Fragment probability: 0.71
  Fragment mass: 85.0811
  Fragment main chain atoms: [14, 15]
  Fragment all atoms: [14, 61, 12, 59, 7, 55, 56, 24, 67, 25, 68, 15, 62, 18, 8, 17, 57, 58, 63, 27, 70, 26, 69]
  

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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