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

Submission ID: 84T
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.65

List of identified carbohydrate fragments:

• C₅H₈N₁O₃
  Fragment probability: 1.00
  Fragment mass: 130.1216
  Fragment main chain atoms: [3, 9, 16, 30, 8]
  Fragment all atoms: [3, 38, 39, 9, 46, 23, 53, 16, 49, 22, 30, 8, 45, 4, 40, 41, 29]
  

• C₇H₁₃N₁O₄
  Fragment probability: 0.70
  Fragment mass: 222.1122000000001
  Fragment main chain atoms: [4, 29, 31, 21, 15, 12, 11]
  Fragment all atoms: [4, 40, 41, 29, 31, 21, 15, 26, 12, 48, 25, 55, 11, 47, 7, 44, 1, 2, 32, 33, 34, 35, 36, 37, 24, 54]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 209.09360000000007
  Fragment main chain atoms: [4, 29, 31, 21, 15, 12]
  Fragment all atoms: [4, 40, 41, 29, 31, 21, 15, 26, 12, 48, 25, 55]
  

• C₂H₂N₁O₂
  Fragment probability: 0.76
  Fragment mass: 180.07560000000004
  Fragment main chain atoms: [4, 29, 31, 21, 15]
  Fragment all atoms: [4, 40, 41, 29, 31, 21, 15, 26]
  

• C₄H₉O₁
  Fragment probability: 0.56
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 7, 11]
  Fragment all atoms: [1, 32, 33, 34, 7, 44, 2, 35, 36, 37, 11, 47, 24, 54]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 114.142
  Fragment main chain atoms: [1, 7, 11, 12]
  Fragment all atoms: [1, 32, 33, 34, 7, 44, 2, 35, 36, 37, 11, 47, 24, 54, 12, 48, 15, 26, 21, 25, 55]
  

• C₂H₂N₁O₂
  Fragment probability: 0.76
  Fragment mass: 71.0546
  Fragment main chain atoms: [12, 15]
  Fragment all atoms: [12, 48, 25, 55, 15, 26, 21]
  

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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