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

Submission ID: LPE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₈H₁₆N₁O₄
  Fragment probability: 0.71
  Fragment mass: 240.17030000000003
  Fragment main chain atoms: [22, 31, 24, 26, 25, 33, 34, 32, 23]
  Fragment all atoms: [22, 81, 82, 20, 77, 78, 19, 75, 76, 31, 24, 85, 86, 26, 89, 28, 90, 25, 87, 88, 33, 34, 32, 23, 83, 84, 21, 79, 80, 27]
  

• C₄H₈O₁
  Fragment probability: 0.62
  Fragment mass: 88.1048
  Fragment main chain atoms: [22, 31, 24]
  Fragment all atoms: [22, 81, 82, 20, 77, 78, 19, 75, 76, 31, 24, 85, 86]
  

• C₆H₁₂O₃
  Fragment probability: 0.75
  Fragment mass: 118.13069999999999
  Fragment main chain atoms: [22, 31, 24, 26, 25]
  Fragment all atoms: [22, 81, 82, 20, 77, 78, 19, 75, 76, 31, 24, 85, 86, 26, 89, 28, 90, 25, 87, 88, 33]
  

• C₉H₁₉N₁O₄
  Fragment probability: 0.66
  Fragment mass: 299.2802000000001
  Fragment main chain atoms: [22, 31, 24, 26, 25, 33, 34, 32, 23, 21, 27, 2]
  Fragment all atoms: [22, 81, 82, 20, 77, 78, 19, 75, 76, 31, 24, 85, 86, 26, 89, 28, 90, 25, 87, 88, 33, 34, 32, 23, 83, 84, 21, 79, 80, 27, 2, 38, 39, 40]
  

• C₉H₁₉N₁O₄
  Fragment probability: 0.66
  Fragment mass: 299.2802000000001
  Fragment main chain atoms: [22, 31, 24, 26, 25, 33, 34, 32, 23, 21, 27, 3]
  Fragment all atoms: [22, 81, 82, 20, 77, 78, 19, 75, 76, 31, 24, 85, 86, 26, 89, 28, 90, 25, 87, 88, 33, 34, 32, 23, 83, 84, 21, 79, 80, 27, 3, 41, 42, 43]
  

• C₉H₁₉N₁O₄
  Fragment probability: 0.66
  Fragment mass: 299.2802000000001
  Fragment main chain atoms: [22, 31, 24, 26, 25, 33, 34, 32, 23, 21, 27, 4]
  Fragment all atoms: [22, 81, 82, 20, 77, 78, 19, 75, 76, 31, 24, 85, 86, 26, 89, 28, 90, 25, 87, 88, 33, 34, 32, 23, 83, 84, 21, 79, 80, 27, 4, 44, 45, 46]
  

• C₅H₁₀N₁O₄
  Fragment probability: 0.82
  Fragment mass: 212.11730000000003
  Fragment main chain atoms: [23, 32, 34, 33, 25, 26, 24]
  Fragment all atoms: [23, 83, 84, 21, 79, 80, 27, 32, 34, 33, 25, 87, 88, 26, 89, 28, 90, 24, 85, 86, 31]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 182.0914
  Fragment main chain atoms: [23, 32, 34, 33, 25]
  Fragment all atoms: [23, 83, 84, 21, 79, 80, 27, 32, 34, 33, 25, 87, 88]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [23, 21, 27, 2]
  Fragment all atoms: [23, 83, 84, 32, 21, 79, 80, 27, 2, 38, 39, 40]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [23, 21, 27, 3]
  Fragment all atoms: [23, 83, 84, 32, 21, 79, 80, 27, 3, 41, 42, 43]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [23, 21, 27, 4]
  Fragment all atoms: [23, 83, 84, 32, 21, 79, 80, 27, 4, 44, 45, 46]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [24, 26, 25]
  Fragment all atoms: [24, 85, 86, 31, 26, 89, 28, 90, 25, 87, 88, 33]
  

• C₆H₁₃N₁O₄
  Fragment probability: 0.73
  Fragment mass: 271.22720000000004
  Fragment main chain atoms: [24, 26, 25, 33, 34, 32, 23, 21, 27, 2]
  Fragment all atoms: [24, 85, 86, 31, 26, 89, 28, 90, 25, 87, 88, 33, 34, 32, 23, 83, 84, 21, 79, 80, 27, 2, 38, 39, 40]
  

• C₆H₁₃N₁O₄
  Fragment probability: 0.73
  Fragment mass: 271.22720000000004
  Fragment main chain atoms: [24, 26, 25, 33, 34, 32, 23, 21, 27, 3]
  Fragment all atoms: [24, 85, 86, 31, 26, 89, 28, 90, 25, 87, 88, 33, 34, 32, 23, 83, 84, 21, 79, 80, 27, 3, 41, 42, 43]
  

• C₆H₁₃N₁O₄
  Fragment probability: 0.73
  Fragment mass: 271.22720000000004
  Fragment main chain atoms: [24, 26, 25, 33, 34, 32, 23, 21, 27, 4]
  Fragment all atoms: [24, 85, 86, 31, 26, 89, 28, 90, 25, 87, 88, 33, 34, 32, 23, 83, 84, 21, 79, 80, 27, 4, 44, 45, 46]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 241.20129999999997
  Fragment main chain atoms: [25, 33, 34, 32, 23, 21, 27, 2]
  Fragment all atoms: [25, 87, 88, 33, 34, 32, 23, 83, 84, 21, 79, 80, 27, 2, 38, 39, 40]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 241.20129999999997
  Fragment main chain atoms: [25, 33, 34, 32, 23, 21, 27, 3]
  Fragment all atoms: [25, 87, 88, 33, 34, 32, 23, 83, 84, 21, 79, 80, 27, 3, 41, 42, 43]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 241.20129999999997
  Fragment main chain atoms: [25, 33, 34, 32, 23, 21, 27, 4]
  Fragment all atoms: [25, 87, 88, 33, 34, 32, 23, 83, 84, 21, 79, 80, 27, 4, 44, 45, 46]
  

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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