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

Submission ID: DAK
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.44

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [55, 31, 25, 26, 21]
  Fragment all atoms: [55, 31, 98, 40, 25, 95, 43, 103, 26, 96, 56, 21, 94, 15, 88, 89, 53]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [15, 53, 59, 57, 60, 54, 16]
  Fragment all atoms: [15, 88, 89, 53, 59, 57, 60, 54, 16, 90, 91, 32, 1, 2, 27, 62, 63, 64, 65, 66, 67, 97]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [16, 32, 1]
  Fragment all atoms: [16, 90, 91, 54, 32, 2, 27, 65, 66, 67, 97, 30, 44, 104, 1, 62, 63, 64]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [16, 32, 27, 30]
  Fragment all atoms: [16, 90, 91, 54, 32, 1, 2, 62, 63, 64, 65, 66, 67, 27, 97, 44, 104, 30, 45, 35]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [16, 32]
  Fragment all atoms: [16, 90, 91, 54, 32]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 32]
  Fragment all atoms: [1, 62, 63, 64, 32]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 32]
  Fragment all atoms: [2, 65, 66, 67, 32]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [30, 27, 32]
  Fragment all atoms: [30, 45, 35, 27, 97, 44, 104, 32]
  

• C₃H₂O₁
  Fragment probability: 0.33
  Fragment mass: 66.05799999999999
  Fragment main chain atoms: [7, 10, 23]
  Fragment all atoms: [7, 76, 10, 79, 23, 42]
  

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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