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

Submission ID: A31
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.22

List of identified carbohydrate fragments:

• C₁₀H₂₀O₃
  Fragment probability: 0.65
  Fragment mass: 160.2102
  Fragment main chain atoms: [20, 56, 22, 24, 58, 25, 23, 57, 21]
  Fragment all atoms: [20, 98, 99, 10, 78, 79, 18, 94, 95, 56, 22, 102, 103, 24, 106, 107, 58, 25, 108, 109, 23, 104, 105, 57, 21, 100, 101, 11, 80, 81, 19, 96, 97]
  

• C₅H₁₀O₂
  Fragment probability: 0.70
  Fragment mass: 88.10479999999998
  Fragment main chain atoms: [20, 56, 22]
  Fragment all atoms: [20, 98, 99, 10, 78, 79, 18, 94, 95, 56, 22, 102, 103, 24, 106, 107, 58]
  

• C₇H₁₄O₃
  Fragment probability: 0.71
  Fragment mass: 132.1572
  Fragment main chain atoms: [20, 56, 22, 24, 58, 25, 23]
  Fragment all atoms: [20, 98, 99, 10, 78, 79, 18, 94, 95, 56, 22, 102, 103, 24, 106, 107, 58, 25, 108, 109, 23, 104, 105, 57]
  

• C₇H₁₄O₃
  Fragment probability: 0.71
  Fragment mass: 132.1572
  Fragment main chain atoms: [21, 57, 23, 25, 58, 24, 22]
  Fragment all atoms: [21, 100, 101, 11, 80, 81, 19, 96, 97, 57, 23, 104, 105, 25, 108, 109, 58, 24, 106, 107, 22, 102, 103, 56]
  

• C₅H₁₀O₂
  Fragment probability: 0.70
  Fragment mass: 88.10479999999998
  Fragment main chain atoms: [21, 57, 23]
  Fragment all atoms: [21, 100, 101, 11, 80, 81, 19, 96, 97, 57, 23, 104, 105, 25, 108, 109, 58]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [22, 24, 58, 25, 23]
  Fragment all atoms: [22, 102, 103, 56, 24, 106, 107, 58, 25, 108, 109, 23, 104, 105, 57]
  

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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