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

Submission ID: C84
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.67

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [14, 13, 9, 40, 21, 16, 32, 64, 75, 63, 31, 74, 68, 35, 77]
  Fragment all atoms: [14, 13, 9, 60, 4, 54, 55, 28, 71, 40, 21, 16, 66, 43, 32, 64, 75, 63, 31, 74, 68, 35, 77]
  

• C₄H₆N₁O₃
  Fragment probability: 1.00
  Fragment mass: 116.09509999999999
  Fragment main chain atoms: [3, 8, 20, 41, 10]
  Fragment all atoms: [3, 52, 53, 8, 59, 29, 72, 20, 67, 27, 41, 10, 61, 42]
  

• C₄H₉O₁
  Fragment probability: 0.56
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 7, 12]
  Fragment all atoms: [1, 46, 47, 48, 7, 58, 2, 49, 50, 51, 12, 62, 30, 73]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 114.142
  Fragment main chain atoms: [1, 7, 12, 15]
  Fragment all atoms: [1, 46, 47, 48, 7, 58, 2, 49, 50, 51, 12, 62, 30, 73, 15, 65, 19, 34, 26, 33, 76]
  

• C₂H₂N₁O₂
  Fragment probability: 0.76
  Fragment mass: 71.0546
  Fragment main chain atoms: [15, 19]
  Fragment all atoms: [15, 65, 33, 76, 19, 34, 26]
  

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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