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

Submission ID: T5X
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.30

List of identified carbohydrate fragments:

• C₆H₁₀N₁O₅
  Fragment probability: 0.77
  Fragment mass: 159.13960000000006
  Fragment main chain atoms: [7, 12, 14, 17, 8]
  Fragment all atoms: [7, 54, 55, 35, 12, 58, 23, 63, 14, 59, 24, 64, 17, 16, 21, 25, 65, 8, 56, 57, 22, 62]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 73.0704
  Fragment main chain atoms: [7, 12]
  Fragment all atoms: [7, 54, 55, 35, 12, 58, 23, 63]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 102.08840000000001
  Fragment main chain atoms: [7, 12, 14]
  Fragment all atoms: [7, 54, 55, 35, 12, 58, 23, 63, 14, 59, 17, 16, 8, 56, 57, 25, 65, 24, 64]
  

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 112.10640000000001
  Fragment main chain atoms: [8, 17, 14]
  Fragment all atoms: [8, 56, 57, 22, 62, 17, 16, 21, 25, 65, 14, 59, 24, 64]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 82.0805
  Fragment main chain atoms: [8, 17]
  Fragment all atoms: [8, 56, 57, 22, 62, 17, 16, 21, 25, 65]
  

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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