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

Submission ID: 52L
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.74

List of identified carbohydrate fragments:

• C₇H₁₁N₁O₆
  Fragment probability: 0.77
  Fragment mass: 205.16490000000005
  Fragment main chain atoms: [2, 5, 6, 4, 1, 3, 7]
  Fragment all atoms: [2, 22, 23, 18, 5, 25, 10, 28, 6, 26, 11, 29, 4, 24, 9, 27, 1, 20, 21, 3, 8, 7, 12, 13, 30]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 117.12280000000001
  Fragment main chain atoms: [2, 5, 6, 4]
  Fragment all atoms: [2, 22, 23, 18, 5, 25, 10, 28, 6, 26, 11, 29, 4, 24, 1, 20, 21, 3, 9, 27]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 73.0704
  Fragment main chain atoms: [2, 5]
  Fragment all atoms: [2, 22, 23, 18, 5, 25, 10, 28]
  

• C₅H₁₀O₄
  Fragment probability: 0.90
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [2, 5, 6]
  Fragment all atoms: [2, 22, 23, 18, 5, 25, 10, 28, 6, 26, 4, 24, 1, 20, 21, 9, 27, 11, 29]
  

• C₄H₅N₁O₃
  Fragment probability: 0.61
  Fragment mass: 128.10580000000002
  Fragment main chain atoms: [7, 3, 1, 4]
  Fragment all atoms: [7, 12, 13, 30, 3, 8, 1, 20, 21, 4, 24, 9, 27]
  

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 158.13170000000005
  Fragment main chain atoms: [7, 3, 1, 4, 6]
  Fragment all atoms: [7, 12, 13, 30, 3, 8, 1, 20, 21, 4, 24, 9, 27, 6, 26, 11, 29]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 71.05460000000001
  Fragment main chain atoms: [7, 3]
  Fragment all atoms: [7, 12, 13, 30, 3]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 70.0896
  Fragment main chain atoms: [4, 6]
  Fragment all atoms: [4, 24, 1, 20, 21, 3, 9, 27, 6, 26, 11, 29]
  

• C₃H₄O₁
  Fragment probability: 0.50
  Fragment mass: 114.09909999999999
  Fragment main chain atoms: [4, 1, 3]
  Fragment all atoms: [4, 24, 9, 27, 1, 20, 21, 3]
  

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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