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

Submission ID: MRT
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.69

List of identified carbohydrate fragments:

• C₆H₆N₁O₂
  Fragment probability: 0.38
  Fragment mass: 127.121
  Fragment main chain atoms: [32, 75, 56, 62, 3]
  Fragment all atoms: [32, 123, 124, 41, 127, 39, 40, 75, 56, 74, 62, 3, 82, 83, 84]
  

• C₈H₈N₂O₅
  Fragment probability: 0.50
  Fragment mass: 202.16430000000003
  Fragment main chain atoms: [47, 29, 43, 52, 60, 45, 55]
  Fragment all atoms: [47, 64, 65, 139, 29, 117, 118, 43, 129, 59, 52, 69, 60, 45, 131, 28, 115, 116, 34, 55, 72, 73, 141]
  

• C₁₇H₁₇N₄O₇
  Fragment probability: 0.41
  Fragment mass: 341.29599999999994
  Fragment main chain atoms: [48, 30, 44, 53, 61, 49, 54, 59, 43, 52, 60, 45, 55]
  Fragment all atoms: [48, 66, 67, 140, 30, 119, 120, 44, 130, 58, 53, 70, 61, 49, 132, 35, 126, 19, 20, 103, 104, 105, 106, 54, 71, 59, 43, 129, 29, 117, 118, 47, 52, 69, 60, 45, 131, 28, 115, 116, 34, 55, 72, 73, 141]
  

• C₁₅H₁₆N₄O₅
  Fragment probability: 0.38
  Fragment mass: 325.2735
  Fragment main chain atoms: [48, 30, 44, 58, 51, 42, 57, 31, 46, 50, 62, 3]
  Fragment all atoms: [48, 66, 67, 140, 30, 119, 120, 44, 130, 53, 70, 61, 58, 51, 68, 42, 128, 27, 113, 114, 33, 125, 57, 31, 121, 122, 46, 63, 50, 133, 36, 21, 22, 107, 108, 62, 3, 82, 83, 84]
  

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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