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

Submission ID: UM0
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₈H₁₄N₁O₆
  Fragment probability: 1.00
  Fragment mass: 220.19930000000002
  Fragment main chain atoms: [9, 14, 25, 8, 10, 11, 7, 45, 3, 18, 16, 43, 23, 49, 19, 41, 47]
  Fragment all atoms: [9, 40, 14, 25, 8, 39, 4, 35, 36, 17, 46, 10, 11, 42, 24, 7, 45, 3, 32, 33, 34, 18, 16, 43, 23, 49, 19, 41, 47]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 88.08500000000001
  Fragment main chain atoms: [13, 5, 1]
  Fragment all atoms: [13, 21, 22, 48, 5, 37, 15, 1, 26, 27, 28]
  

• C₆H₉N₁O₄
  Fragment probability: 0.65
  Fragment mass: 160.1475
  Fragment main chain atoms: [13, 5, 15, 12, 6, 2]
  Fragment all atoms: [13, 21, 22, 48, 5, 37, 1, 26, 27, 28, 15, 12, 20, 6, 38, 24, 2, 29, 30, 31]
  

• C₄H₅N₁O₃
  Fragment probability: 0.61
  Fragment mass: 129.11370000000002
  Fragment main chain atoms: [13, 5, 15, 12]
  Fragment all atoms: [13, 21, 22, 48, 5, 37, 1, 26, 27, 28, 15, 12, 20]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 72.0625
  Fragment main chain atoms: [2, 6, 12]
  Fragment all atoms: [2, 29, 30, 31, 6, 38, 24, 12, 20, 15]
  

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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