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

Submission ID: E55
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.53

List of identified carbohydrate fragments:

• C₁₀H₁₃N₁O₇
  Fragment probability: 1.00
  Fragment mass: 245.1857
  Fragment main chain atoms: [61, 63, 59, 66, 84, 55, 58, 210, 50, 68, 71, 72, 203, 211]
  Fragment all atoms: [61, 63, 205, 81, 59, 201, 66, 208, 87, 84, 55, 199, 52, 196, 197, 83, 58, 210, 50, 192, 193, 53, 44, 180, 181, 69, 68, 71, 72, 203, 211]
  

• C₁₀H₁₄N₁O₆
  Fragment probability: 1.00
  Fragment mass: 230.19420000000002
  Fragment main chain atoms: [64, 62, 56, 85, 65, 60, 57, 209, 46, 70, 67]
  Fragment all atoms: [64, 206, 82, 62, 204, 86, 56, 200, 51, 194, 195, 79, 85, 65, 207, 83, 60, 202, 57, 209, 46, 184, 185, 42, 176, 177, 38, 168, 169, 70, 67]
  

• C₆H₁₂O₂
  Fragment probability: 0.67
  Fragment mass: 102.1313
  Fragment main chain atoms: [49, 47, 54, 80, 6]
  Fragment all atoms: [49, 190, 191, 82, 47, 186, 187, 54, 198, 45, 182, 183, 41, 174, 175, 80, 6, 105, 106, 107]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [25, 26]
  Fragment all atoms: [25, 144, 22, 138, 139, 19, 132, 133, 26, 145, 27, 146, 147, 28, 148, 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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