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

Submission ID: 7IM
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.57
• Compound probability: 0.53

List of identified carbohydrate fragments:

• C₁₀H₁₇N₂O₄
  Fragment probability: 0.57
  Fragment mass: 218.2495000000001
  Fragment main chain atoms: [12, 11, 22, 20, 30, 27, 23, 17, 4]
  Fragment all atoms: [12, 66, 67, 34, 85, 11, 64, 65, 22, 78, 37, 88, 20, 76, 13, 68, 69, 15, 72, 30, 27, 40, 23, 79, 33, 17, 74, 35, 86, 4, 53, 54, 55]
  

• C₁₄H₂₃N₃O₆
  Fragment probability: 0.56
  Fragment mass: 304.3187000000001
  Fragment main chain atoms: [12, 11, 22, 20, 30, 27, 23, 33, 28, 24, 18, 5]
  Fragment all atoms: [12, 66, 67, 34, 85, 11, 64, 65, 22, 78, 37, 88, 20, 76, 13, 68, 69, 15, 72, 30, 27, 40, 23, 79, 17, 74, 4, 53, 54, 55, 35, 86, 33, 28, 41, 24, 80, 32, 18, 75, 36, 87, 5, 56, 57, 58]
  

• C₈H₁₂N₃O₄
  Fragment probability: 0.53
  Fragment mass: 202.20720000000003
  Fragment main chain atoms: [4, 17, 23, 33, 28, 24, 18, 5]
  Fragment all atoms: [4, 53, 54, 55, 17, 74, 35, 86, 23, 79, 27, 40, 30, 33, 28, 41, 24, 80, 32, 18, 75, 36, 87, 5, 56, 57, 58]
  

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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