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

Submission ID: PS1
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.58

List of identified carbohydrate fragments:

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [19, 22, 20]
  Fragment all atoms: [19, 77, 78, 34, 22, 83, 37, 20, 79, 80, 35]
  

• C₆H₈N₁O₄
  Fragment probability: 0.62
  Fragment mass: 211.10940000000002
  Fragment main chain atoms: [19, 22, 20, 35, 38, 36, 21]
  Fragment all atoms: [19, 77, 78, 34, 22, 83, 37, 20, 79, 80, 35, 38, 36, 21, 81, 82, 23, 84, 26, 27]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [19, 34, 24]
  Fragment all atoms: [19, 77, 78, 34, 24, 17, 73, 74, 15, 69, 70, 28]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [19, 22, 37, 25]
  Fragment all atoms: [19, 77, 78, 34, 22, 83, 20, 79, 80, 35, 37, 25, 18, 75, 76, 16, 71, 72, 29]
  

• C₆H₉N₁O₆
  Fragment probability: 0.90
  Fragment mass: 256.12680000000006
  Fragment main chain atoms: [19, 22, 20, 35, 38, 36, 21, 23, 26]
  Fragment all atoms: [19, 77, 78, 34, 22, 83, 37, 20, 79, 80, 35, 38, 36, 21, 81, 82, 23, 84, 27, 26, 30, 31, 87]
  

• C₄H₅N₁O₂
  Fragment probability: 0.50
  Fragment mass: 181.0835
  Fragment main chain atoms: [20, 35, 38, 36, 21]
  Fragment all atoms: [20, 79, 80, 35, 38, 36, 21, 81, 82, 23, 84, 26, 27]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [20, 22, 19, 34, 24]
  Fragment all atoms: [20, 79, 80, 35, 22, 83, 37, 19, 77, 78, 34, 24, 17, 73, 74, 15, 69, 70, 28]
  

• C₄H₆N₁O₄
  Fragment probability: 0.87
  Fragment mass: 226.10090000000002
  Fragment main chain atoms: [20, 35, 38, 36, 21, 23, 26]
  Fragment all atoms: [20, 79, 80, 35, 38, 36, 21, 81, 82, 23, 84, 27, 26, 30, 31, 87]
  

• C₉H₁₂N₁O₅
  Fragment probability: 0.58
  Fragment mass: 237.14660000000003
  Fragment main chain atoms: [21, 36, 38, 35, 20, 22, 19, 34, 24]
  Fragment all atoms: [21, 81, 82, 23, 84, 26, 27, 36, 38, 35, 20, 79, 80, 22, 83, 37, 19, 77, 78, 34, 24, 17, 73, 74, 15, 69, 70, 28]
  

• C₉H₁₂N₁O₅
  Fragment probability: 0.58
  Fragment mass: 237.14659999999998
  Fragment main chain atoms: [21, 36, 38, 35, 20, 22, 37, 25]
  Fragment all atoms: [21, 81, 82, 23, 84, 26, 27, 36, 38, 35, 20, 79, 80, 22, 83, 19, 77, 78, 34, 37, 25, 18, 75, 76, 16, 71, 72, 29]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 104.08439999999999
  Fragment main chain atoms: [21, 23, 26]
  Fragment all atoms: [21, 81, 82, 36, 23, 84, 27, 26, 30, 31, 87]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [24, 34, 19, 22, 37, 25]
  Fragment all atoms: [24, 17, 73, 74, 15, 69, 70, 28, 34, 19, 77, 78, 22, 83, 20, 79, 80, 35, 37, 25, 18, 75, 76, 16, 71, 72, 29]
  

• C₉H₁₃N₁O₇
  Fragment probability: 0.71
  Fragment mass: 282.16400000000004
  Fragment main chain atoms: [24, 34, 19, 22, 20, 35, 38, 36, 21, 23, 26]
  Fragment all atoms: [24, 17, 73, 74, 15, 69, 70, 28, 34, 19, 77, 78, 22, 83, 37, 20, 79, 80, 35, 38, 36, 21, 81, 82, 23, 84, 27, 26, 30, 31, 87]
  

• C₉H₁₃N₁O₇
  Fragment probability: 0.71
  Fragment mass: 282.164
  Fragment main chain atoms: [25, 37, 22, 20, 35, 38, 36, 21, 23, 26]
  Fragment all atoms: [25, 18, 75, 76, 16, 71, 72, 29, 37, 22, 83, 19, 77, 78, 34, 20, 79, 80, 35, 38, 36, 21, 81, 82, 23, 84, 27, 26, 30, 31, 87]
  

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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