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

Submission ID: QUY
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.32

List of identified carbohydrate fragments:

• C₆H₈N₁O₆
  Fragment probability: 1.00
  Fragment mass: 176.12380000000005
  Fragment main chain atoms: [54, 52, 53, 55, 68, 57, 65, 163, 172, 63, 161, 170, 162, 64, 171]
  Fragment all atoms: [54, 52, 53, 55, 164, 56, 66, 58, 68, 57, 165, 67, 65, 163, 172, 63, 161, 170, 162, 64, 171]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [46, 48, 51, 49]
  Fragment all atoms: [46, 156, 157, 67, 48, 158, 59, 51, 160, 62, 169, 49, 159, 43, 150, 151, 39, 144, 145, 60, 168]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 101.10360000000001
  Fragment main chain atoms: [46, 48, 51]
  Fragment all atoms: [46, 156, 157, 67, 48, 158, 59, 51, 160, 62, 169]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 68.0969
  Fragment main chain atoms: [49, 51]
  Fragment all atoms: [49, 159, 43, 150, 151, 39, 144, 145, 60, 168, 51, 160, 48, 158, 46, 156, 157, 59, 62, 169]
  

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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