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

Submission ID: UF0
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 0.56

List of identified carbohydrate fragments:

• C₈H₁₂N₁O₂
  Fragment probability: 0.47
  Fragment mass: 165.08409999999998
  Fragment main chain atoms: [8, 30, 32, 31, 9]
  Fragment all atoms: [8, 49, 50, 10, 53, 15, 17, 30, 32, 31, 9, 51, 52, 16, 1, 2, 13, 33, 34, 35, 36, 37, 38, 54]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 104.08439999999999
  Fragment main chain atoms: [8, 10, 15]
  Fragment all atoms: [8, 49, 50, 30, 10, 53, 17, 15, 26, 27, 62]
  

• C₉H₁₃N₂O₄
  Fragment probability: 0.53
  Fragment mass: 253.18890000000002
  Fragment main chain atoms: [8, 30, 32, 31, 9, 16, 13, 14]
  Fragment all atoms: [8, 49, 50, 10, 53, 15, 17, 30, 32, 31, 9, 51, 52, 16, 1, 2, 33, 34, 35, 36, 37, 38, 13, 54, 24, 61, 14, 25, 20]
  

• C₈H₁₃N₁O₄
  Fragment probability: 0.62
  Fragment mass: 210.10150000000004
  Fragment main chain atoms: [9, 31, 32, 30, 8, 10, 15]
  Fragment all atoms: [9, 51, 52, 16, 1, 2, 13, 33, 34, 35, 36, 37, 38, 54, 31, 32, 30, 8, 49, 50, 10, 53, 17, 15, 26, 27, 62]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [9, 16, 1]
  Fragment all atoms: [9, 51, 52, 31, 16, 2, 13, 36, 37, 38, 54, 14, 24, 61, 1, 33, 34, 35]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [9, 16, 13, 14]
  Fragment all atoms: [9, 51, 52, 31, 16, 1, 2, 33, 34, 35, 36, 37, 38, 13, 54, 24, 61, 14, 25, 20]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [9, 16]
  Fragment all atoms: [9, 51, 52, 31, 16]
  

• C₉H₁₄N₂O₆
  Fragment probability: 0.65
  Fragment mass: 298.2063
  Fragment main chain atoms: [15, 10, 8, 30, 32, 31, 9, 16, 13, 14]
  Fragment all atoms: [15, 26, 27, 62, 10, 53, 17, 8, 49, 50, 30, 32, 31, 9, 51, 52, 16, 1, 2, 33, 34, 35, 36, 37, 38, 13, 54, 24, 61, 14, 25, 20]
  

• C₅H₆N₁O₄
  Fragment probability: 0.64
  Fragment mass: 270.19620000000003
  Fragment main chain atoms: [15, 10, 8, 30, 32, 31, 9, 16]
  Fragment all atoms: [15, 26, 27, 62, 10, 53, 17, 8, 49, 50, 30, 32, 31, 9, 51, 52, 16]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 16]
  Fragment all atoms: [1, 33, 34, 35, 16]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 16]
  Fragment all atoms: [2, 36, 37, 38, 16]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [14, 13, 16]
  Fragment all atoms: [14, 25, 20, 13, 54, 24, 61, 16]
  

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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