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

Submission ID: 7HZ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.56
• Compound probability: 0.57

List of identified carbohydrate fragments:

• C₁₁H₁₅N₄O₅
  Fragment probability: 0.48
  Fragment mass: 272.27700000000004
  Fragment main chain atoms: [16, 23, 31, 26, 21, 14, 24, 33, 40, 28, 2]
  Fragment all atoms: [16, 68, 69, 38, 23, 71, 25, 35, 29, 31, 26, 36, 21, 70, 30, 14, 64, 65, 24, 34, 33, 40, 28, 4, 3, 50, 51, 52, 47, 48, 49, 2, 44, 45, 46]
  

• C₄H₆N₁O₁
  Fragment probability: 0.44
  Fragment mass: 73.0935
  Fragment main chain atoms: [16, 38, 5]
  Fragment all atoms: [16, 68, 69, 23, 71, 25, 31, 38, 5, 53, 54, 55]
  

• C₇H₆N₄O₄
  Fragment probability: 0.39
  Fragment mass: 184.1491
  Fragment main chain atoms: [16, 23, 31, 26, 21, 14, 24]
  Fragment all atoms: [16, 68, 69, 38, 23, 71, 25, 35, 29, 31, 26, 36, 21, 70, 30, 14, 64, 65, 24, 34, 33]
  

• C₈H₆N₃O₄
  Fragment probability: 0.37
  Fragment mass: 194.16709999999998
  Fragment main chain atoms: [16, 23, 31, 26, 21, 30, 27]
  Fragment all atoms: [16, 68, 69, 38, 23, 71, 25, 35, 29, 31, 26, 36, 21, 70, 14, 64, 65, 24, 30, 27, 37]
  

• C₄H₉O₁
  Fragment probability: 0.56
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [2, 28, 3]
  Fragment all atoms: [2, 44, 45, 46, 28, 4, 50, 51, 52, 40, 3, 47, 48, 49]
  

• C₁₂H₁₈N₄O₅
  Fragment probability: 0.50
  Fragment mass: 287.31140000000005
  Fragment main chain atoms: [2, 28, 40, 33, 24, 14, 21, 26, 31, 23, 16, 38, 5]
  Fragment all atoms: [2, 44, 45, 46, 28, 4, 3, 50, 51, 52, 47, 48, 49, 40, 33, 24, 34, 14, 64, 65, 21, 70, 30, 26, 36, 31, 23, 71, 25, 35, 29, 16, 68, 69, 38, 5, 53, 54, 55]
  

• C₇H₁₂N₁O₂
  Fragment probability: 0.53
  Fragment mass: 114.1651
  Fragment main chain atoms: [2, 28, 40, 33, 24]
  Fragment all atoms: [2, 44, 45, 46, 28, 4, 3, 50, 51, 52, 47, 48, 49, 40, 33, 24, 14, 64, 65, 21, 70, 34]
  

• C₉H₁₂N₃O₄
  Fragment probability: 0.48
  Fragment mass: 224.2359
  Fragment main chain atoms: [2, 28, 40, 33, 24, 14, 21, 30, 27]
  Fragment all atoms: [2, 44, 45, 46, 28, 4, 3, 50, 51, 52, 47, 48, 49, 40, 33, 24, 34, 14, 64, 65, 21, 70, 26, 36, 31, 30, 27, 37]
  

• C₈H₉N₄O₄
  Fragment probability: 0.43
  Fragment mass: 199.1835
  Fragment main chain atoms: [5, 38, 16, 23, 31, 26, 21, 14, 24]
  Fragment all atoms: [5, 53, 54, 55, 38, 16, 68, 69, 23, 71, 25, 35, 29, 31, 26, 36, 21, 70, 30, 14, 64, 65, 24, 34, 33]
  

• C₉H₉N₃O₄
  Fragment probability: 0.40
  Fragment mass: 209.20149999999998
  Fragment main chain atoms: [5, 38, 16, 23, 31, 26, 21, 30, 27]
  Fragment all atoms: [5, 53, 54, 55, 38, 16, 68, 69, 23, 71, 25, 35, 29, 31, 26, 36, 21, 70, 14, 64, 65, 24, 30, 27, 37]
  

• C₅H₃N₃O₃
  Fragment probability: 0.35
  Fragment mass: 136.108
  Fragment main chain atoms: [24, 14, 21, 30, 27]
  Fragment all atoms: [24, 34, 33, 14, 64, 65, 21, 70, 26, 36, 31, 30, 27, 37]
  

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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