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

Submission ID: LIZ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.87
• Compound probability: 0.73

List of identified carbohydrate fragments:

• C₄H₉N₁O₃
  Fragment probability: 0.72
  Fragment mass: 105.1121
  Fragment main chain atoms: [16, 30, 17]
  Fragment all atoms: [16, 76, 77, 36, 87, 30, 18, 80, 81, 38, 89, 32, 17, 78, 79, 37, 88]
  

• C₅H₉N₁O₃
  Fragment probability: 0.68
  Fragment mass: 130.1447
  Fragment main chain atoms: [16, 30, 32, 29]
  Fragment all atoms: [16, 76, 77, 36, 87, 30, 17, 18, 78, 79, 37, 88, 80, 81, 38, 89, 32, 29]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 88.1048
  Fragment main chain atoms: [16, 30]
  Fragment all atoms: [16, 76, 77, 36, 87, 30]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 88.1048
  Fragment main chain atoms: [17, 30]
  Fragment all atoms: [17, 78, 79, 37, 88, 30]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 88.1048
  Fragment main chain atoms: [18, 30]
  Fragment all atoms: [18, 80, 81, 38, 89, 30]
  

• C₄H₆N₁O₄
  Fragment probability: 0.87
  Fragment mass: 159.11980000000003
  Fragment main chain atoms: [24, 11, 33, 12, 25]
  Fragment all atoms: [24, 39, 40, 90, 11, 66, 67, 33, 12, 68, 69, 25, 41, 42, 91]
  

• C₈H₁₁N₂O₄
  Fragment probability: 0.53
  Fragment mass: 242.2313000000001
  Fragment main chain atoms: [24, 11, 33, 21, 10, 34, 13, 26]
  Fragment all atoms: [24, 39, 40, 90, 11, 66, 67, 33, 21, 82, 9, 62, 63, 19, 10, 64, 65, 34, 13, 70, 71, 26, 43, 44, 92]
  

• C₈H₁₁N₂O₄
  Fragment probability: 0.53
  Fragment mass: 242.2313000000001
  Fragment main chain atoms: [25, 12, 33, 21, 10, 34, 13, 26]
  Fragment all atoms: [25, 41, 42, 91, 12, 68, 69, 33, 21, 82, 9, 62, 63, 19, 10, 64, 65, 34, 13, 70, 71, 26, 43, 44, 92]
  

• C₄H₆N₁O₄
  Fragment probability: 0.87
  Fragment mass: 159.11980000000003
  Fragment main chain atoms: [27, 14, 35, 15, 28]
  Fragment all atoms: [27, 45, 46, 93, 14, 72, 73, 35, 15, 74, 75, 28, 47, 48, 94]
  

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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