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

Submission ID: VRG
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.86
• Compound probability: 0.79

List of identified carbohydrate fragments:

• C₄H₅N₁O₄
  Fragment probability: 0.86
  Fragment mass: 132.0945
  Fragment main chain atoms: [19, 13, 17, 22]
  Fragment all atoms: [19, 33, 34, 73, 13, 62, 63, 17, 65, 29, 22, 37, 38, 74]
  

• C₉H₁₁N₂O₅
  Fragment probability: 0.53
  Fragment mass: 244.20090000000008
  Fragment main chain atoms: [19, 13, 17, 29, 20, 18, 31, 3]
  Fragment all atoms: [19, 33, 34, 73, 13, 62, 63, 17, 65, 22, 37, 38, 74, 29, 20, 35, 18, 66, 12, 60, 61, 15, 31, 3, 46, 47, 48]
  

• C₉H₁₀N₂O₃
  Fragment probability: 0.40
  Fragment mass: 199.1835
  Fragment main chain atoms: [22, 17, 29, 20, 18, 31, 3]
  Fragment all atoms: [22, 37, 38, 74, 17, 65, 13, 62, 63, 19, 29, 20, 35, 18, 66, 12, 60, 61, 15, 31, 3, 46, 47, 48]
  

• C₇H₁₁N₂O₂
  Fragment probability: 0.47
  Fragment mass: 169.18069999999997
  Fragment main chain atoms: [1, 14, 28, 16, 21, 31, 3]
  Fragment all atoms: [1, 40, 41, 42, 14, 32, 28, 16, 64, 10, 56, 57, 7, 52, 53, 21, 36, 31, 3, 46, 47, 48]
  

• C₃H₃N₂O₁
  Fragment probability: 0.31
  Fragment mass: 115.1136
  Fragment main chain atoms: [2, 26, 24, 30, 23]
  Fragment all atoms: [2, 43, 44, 45, 26, 24, 39, 30, 23]
  

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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