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

Submission ID: CIS
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.44

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [46, 47, 45, 43, 59, 48, 54, 144, 151, 53, 143, 150]
  Fragment all atoms: [46, 47, 145, 60, 45, 43, 142, 39, 136, 137, 50, 148, 59, 48, 146, 58, 54, 144, 151, 53, 143, 150]
  

• C₆H₉N₁O₁
  Fragment probability: 0.42
  Fragment mass: 84.0963
  Fragment main chain atoms: [37, 42, 51]
  Fragment all atoms: [37, 133, 35, 130, 33, 126, 127, 42, 141, 41, 140, 40, 138, 139, 49, 51, 149]
  

• C₇H₁₁N₁O₂
  Fragment probability: 0.50
  Fragment mass: 128.14870000000002
  Fragment main chain atoms: [40, 41, 42, 37, 35]
  Fragment all atoms: [40, 138, 139, 58, 41, 140, 49, 42, 141, 51, 149, 37, 133, 35, 130, 33, 126, 127, 31, 122, 123]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 114.12220000000002
  Fragment main chain atoms: [40, 41, 42, 37]
  Fragment all atoms: [40, 138, 139, 58, 41, 140, 49, 42, 141, 51, 149, 37, 133]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 18]
  Fragment all atoms: [17, 96, 15, 92, 93, 13, 88, 89, 18, 97, 19, 98, 99, 20, 100, 101]
  

• C₆H₉O₁
  Fragment probability: 0.46
  Fragment mass: 70.0896
  Fragment main chain atoms: [35, 37]
  Fragment all atoms: [35, 130, 33, 126, 127, 31, 122, 123, 37, 133, 42, 141, 41, 140, 51, 149]
  

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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