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

Submission ID: ZGA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.80

List of identified carbohydrate fragments:

• C₁₀H₁₀O₇
  Fragment probability: 1.00
  Fragment mass: 154.1199
  Fragment main chain atoms: [27, 33, 49, 35, 28]
  Fragment all atoms: [27, 88, 38, 91, 33, 16, 78, 79, 15, 76, 77, 48, 49, 35, 32, 34, 43, 44, 94, 29, 31, 90, 45, 95, 28, 89, 47]
  

• C₁₁H₁₂O₁₁
  Fragment probability: 1.00
  Fragment mass: 273.17269999999996
  Fragment main chain atoms: [34, 29, 48, 33, 49, 35]
  Fragment all atoms: [34, 31, 41, 42, 93, 45, 95, 29, 90, 30, 39, 40, 92, 48, 33, 16, 27, 78, 79, 15, 76, 77, 88, 28, 89, 38, 91, 49, 35, 32, 47, 43, 44, 94]
  

• C₈H₁₃O₁
  Fragment probability: 0.47
  Fragment mass: 126.10979999999998
  Fragment main chain atoms: [21, 26, 46]
  Fragment all atoms: [21, 4, 15, 59, 60, 76, 77, 16, 78, 79, 26, 87, 22, 86, 5, 18, 61, 62, 63, 82, 83, 46]
  

• C₇H₁₀O₂
  Fragment probability: 0.50
  Fragment mass: 109.14540000000001
  Fragment main chain atoms: [23, 46, 26, 21]
  Fragment all atoms: [23, 6, 64, 65, 66, 36, 46, 26, 87, 22, 86, 5, 18, 61, 62, 63, 82, 83, 21]
  

• C₆H₈O₂
  Fragment probability: 0.50
  Fragment mass: 83.06530000000002
  Fragment main chain atoms: [25, 14, 13]
  Fragment all atoms: [25, 37, 47, 14, 75, 13, 74, 20, 85, 3, 17, 56, 57, 58, 80, 81]
  

• C₄H₃O₂
  Fragment probability: 0.44
  Fragment mass: 70.04670000000002
  Fragment main chain atoms: [25, 14]
  Fragment all atoms: [25, 37, 47, 14, 75, 13, 74, 20, 85]
  

• C₅H₈
  Fragment probability: 0.40
  Fragment mass: 83.0653
  Fragment main chain atoms: [13, 14]
  Fragment all atoms: [13, 74, 20, 85, 3, 17, 56, 57, 58, 80, 81, 14, 75]
  

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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