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

Submission ID: K8P
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.76

List of identified carbohydrate fragments:

• C₃H₆N₁O₃
  Fragment probability: 0.86
  Fragment mass: 90.07770000000001
  Fragment main chain atoms: [4, 7, 8]
  Fragment all atoms: [4, 24, 25, 16, 7, 27, 11, 30, 8, 28, 12, 31, 9]
  

• C₇H₁₁N₁O₄
  Fragment probability: 0.63
  Fragment mass: 161.15540000000001
  Fragment main chain atoms: [4, 7, 8, 9, 5, 2]
  Fragment all atoms: [4, 24, 25, 16, 7, 27, 11, 30, 8, 28, 12, 31, 9, 5, 26, 6, 3, 23, 10, 2, 20, 21, 22]
  

• C₈H₁₃N₁O₄
  Fragment probability: 0.62
  Fragment mass: 188.20050000000003
  Fragment main chain atoms: [4, 7, 8, 9, 5, 6, 3, 1]
  Fragment all atoms: [4, 24, 25, 16, 7, 27, 11, 30, 8, 28, 12, 31, 9, 5, 26, 2, 20, 21, 22, 6, 10, 3, 23, 1, 18, 19]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 73.0704
  Fragment main chain atoms: [4, 7]
  Fragment all atoms: [4, 24, 25, 16, 7, 27, 11, 30]
  

• C₆H₁₀N₁O₄
  Fragment probability: 0.69
  Fragment mass: 158.1746
  Fragment main chain atoms: [4, 7, 8, 9, 5, 6]
  Fragment all atoms: [4, 24, 25, 16, 7, 27, 11, 30, 8, 28, 12, 31, 9, 5, 26, 2, 20, 21, 22, 6, 10]
  

• C₅H₇N₁O₂
  Fragment probability: 0.50
  Fragment mass: 114.1222
  Fragment main chain atoms: [8, 9, 5, 2]
  Fragment all atoms: [8, 28, 12, 31, 9, 5, 26, 6, 3, 23, 10, 2, 20, 21, 22]
  

• C₆H₉N₁O₂
  Fragment probability: 0.50
  Fragment mass: 141.1673
  Fragment main chain atoms: [8, 9, 5, 6, 3]
  Fragment all atoms: [8, 28, 12, 31, 9, 5, 26, 2, 20, 21, 22, 6, 10, 3, 23, 1, 18, 19]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 111.14140000000002
  Fragment main chain atoms: [8, 9, 5, 6]
  Fragment all atoms: [8, 28, 12, 31, 9, 5, 26, 2, 20, 21, 22, 6, 10]
  

• C₅H₇N₁O₁
  Fragment probability: 0.41
  Fragment mass: 98.1228
  Fragment main chain atoms: [2, 5, 6, 3]
  Fragment all atoms: [2, 20, 21, 22, 5, 26, 9, 6, 10, 3, 23, 1, 18, 19]
  

• C₃H₄N₁O₁
  Fragment probability: 0.43
  Fragment mass: 68.0969
  Fragment main chain atoms: [2, 5, 6]
  Fragment all atoms: [2, 20, 21, 22, 5, 26, 9, 6, 10]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.0552
  Fragment main chain atoms: [1, 3]
  Fragment all atoms: [1, 18, 19, 3, 23]
  

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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