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

Submission ID: D6T
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.25

List of identified carbohydrate fragments:

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [21, 22, 57, 23]
  Fragment all atoms: [21, 91, 92, 55, 22, 93, 94, 57, 23, 95, 96, 24, 97, 98, 58]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [21, 22, 57, 23, 24, 58, 25]
  Fragment all atoms: [21, 91, 92, 55, 22, 93, 94, 57, 23, 95, 96, 24, 97, 98, 58, 25, 99, 100, 26, 101, 102, 59]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [21, 55, 2]
  Fragment all atoms: [21, 91, 92, 22, 93, 94, 57, 55, 2, 63, 64, 65]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [23, 24, 58, 25]
  Fragment all atoms: [23, 95, 96, 57, 24, 97, 98, 58, 25, 99, 100, 26, 101, 102, 59]
  

• C₅H₁₁O₃
  Fragment probability: 0.75
  Fragment mass: 119.1386
  Fragment main chain atoms: [23, 57, 22, 21, 55, 2]
  Fragment all atoms: [23, 95, 96, 24, 97, 98, 58, 57, 22, 93, 94, 21, 91, 92, 55, 2, 63, 64, 65]
  

• C₇H₁₅O₄
  Fragment probability: 0.75
  Fragment mass: 163.191
  Fragment main chain atoms: [25, 58, 24, 23, 57, 22, 21, 55, 2]
  Fragment all atoms: [25, 99, 100, 26, 101, 102, 59, 58, 24, 97, 98, 23, 95, 96, 57, 22, 93, 94, 21, 91, 92, 55, 2, 63, 64, 65]
  

• C₃H₅O₁
  Fragment probability: 0.58
  Fragment mass: 53.0823
  Fragment main chain atoms: [1, 4, 43]
  Fragment all atoms: [1, 60, 61, 62, 4, 69, 70, 43, 53]
  

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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