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

Submission ID: UMA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.71

List of identified carbohydrate fragments:

• C₈H₁₃N₁O₆
  Fragment probability: 1.00
  Fragment mass: 219.19140000000004
  Fragment main chain atoms: [14, 22, 45, 11, 16, 18, 10, 77, 3, 29, 25, 32, 71, 81]
  Fragment all atoms: [14, 69, 22, 75, 46, 45, 11, 67, 6, 61, 62, 28, 79, 16, 18, 73, 43, 10, 77, 3, 56, 57, 58, 29, 25, 32, 71, 81]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.12100000000004
  Fragment main chain atoms: [44, 20, 17, 15, 12]
  Fragment all atoms: [44, 20, 74, 27, 17, 72, 33, 82, 15, 70, 31, 80, 12, 68, 7, 63, 64, 42]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 88.08500000000001
  Fragment main chain atoms: [21, 8, 1]
  Fragment all atoms: [21, 35, 36, 83, 8, 65, 24, 1, 50, 51, 52]
  

• C₆H₉N₁O₄
  Fragment probability: 0.65
  Fragment mass: 160.1475
  Fragment main chain atoms: [21, 8, 24, 19, 9, 2]
  Fragment all atoms: [21, 35, 36, 83, 8, 65, 1, 50, 51, 52, 24, 19, 34, 9, 66, 43, 2, 53, 54, 55]
  

• C₄H₅N₁O₃
  Fragment probability: 0.61
  Fragment mass: 129.11370000000002
  Fragment main chain atoms: [21, 8, 24, 19]
  Fragment all atoms: [21, 35, 36, 83, 8, 65, 1, 50, 51, 52, 24, 19, 34]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 72.0625
  Fragment main chain atoms: [2, 9, 19]
  Fragment all atoms: [2, 53, 54, 55, 9, 66, 43, 19, 34, 24]
  

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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