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

Submission ID: 1F5
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.59

List of identified carbohydrate fragments:

• C₁₀H₁₂O₅
  Fragment probability: 1.00
  Fragment mass: 171.1272
  Fragment main chain atoms: [43, 29, 31, 44, 33]
  Fragment all atoms: [43, 29, 91, 42, 31, 5, 21, 57, 58, 59, 84, 14, 77, 78, 39, 44, 33, 22, 27, 85, 13, 75, 76, 40, 89, 25, 87]
  

• C₁₁H₁₄O₆
  Fragment probability: 1.00
  Fragment mass: 201.15310000000002
  Fragment main chain atoms: [27, 42, 29, 31, 44, 33]
  Fragment all atoms: [27, 89, 25, 87, 28, 90, 35, 93, 42, 29, 91, 43, 31, 5, 21, 57, 58, 59, 84, 14, 77, 78, 39, 44, 33, 22, 85, 13, 75, 76, 40]
  

• C₆H₇O₇
  Fragment probability: 1.00
  Fragment mass: 191.11530000000005
  Fragment main chain atoms: [25, 27, 33, 22, 40, 28, 35, 87, 93]
  Fragment all atoms: [25, 27, 89, 42, 33, 43, 44, 22, 85, 13, 75, 76, 37, 40, 28, 90, 41, 35, 87, 93]
  

• C₅H₈O₂
  Fragment probability: 0.60
  Fragment mass: 74.0783
  Fragment main chain atoms: [15, 38, 7]
  Fragment all atoms: [15, 79, 80, 32, 11, 20, 72, 73, 36, 94, 38, 7, 63, 64, 65]
  

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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