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

Submission ID: 4LX
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.37

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [49, 48, 47, 44, 59, 50, 151, 57, 159, 150, 56, 158, 55, 149, 157]
  Fragment all atoms: [49, 48, 47, 44, 147, 40, 141, 142, 52, 154, 59, 50, 152, 58, 151, 57, 159, 150, 56, 158, 55, 149, 157]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [41, 42, 46, 43]
  Fragment all atoms: [41, 143, 144, 58, 42, 145, 51, 46, 148, 54, 156, 43, 146, 38, 137, 138, 36, 133, 134, 53, 155]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 101.10360000000001
  Fragment main chain atoms: [41, 42, 46]
  Fragment all atoms: [41, 143, 144, 58, 42, 145, 51, 46, 148, 54, 156]
  

• C₅H₆N₁O₂
  Fragment probability: 0.45
  Fragment mass: 114.1222
  Fragment main chain atoms: [41, 42, 51, 45]
  Fragment all atoms: [41, 143, 144, 58, 42, 145, 46, 148, 43, 146, 54, 156, 51, 45]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 68.0969
  Fragment main chain atoms: [43, 46]
  Fragment all atoms: [43, 146, 38, 137, 138, 36, 133, 134, 53, 155, 46, 148, 42, 145, 41, 143, 144, 51, 54, 156]
  

• C₇H₁₁N₁O₃
  Fragment probability: 0.57
  Fragment mass: 141.1673
  Fragment main chain atoms: [43, 46, 42, 51, 45]
  Fragment all atoms: [43, 146, 38, 137, 138, 36, 133, 134, 53, 155, 46, 148, 54, 156, 42, 145, 41, 143, 144, 58, 51, 45]
  

• C₄H₅N₁O₂
  Fragment probability: 0.50
  Fragment mass: 127.1408
  Fragment main chain atoms: [46, 42, 51, 45]
  Fragment all atoms: [46, 148, 54, 156, 42, 145, 41, 143, 144, 58, 51, 45]
  

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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