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

Submission ID: MU2
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.91

List of identified carbohydrate fragments:

• C₈H₁₄N₁O₆
  Fragment probability: 1.00
  Fragment mass: 220.19930000000002
  Fragment main chain atoms: [13, 19, 34, 11, 14, 15, 9, 61, 3, 25, 22, 32, 57, 66, 27, 55, 64]
  Fragment all atoms: [13, 54, 19, 34, 11, 53, 6, 48, 49, 24, 63, 14, 15, 56, 33, 9, 61, 3, 41, 42, 43, 25, 22, 32, 57, 66, 27, 55, 64]
  

• C₇H₁₀N₂O₃
  Fragment probability: 0.50
  Fragment mass: 158.1548
  Fragment main chain atoms: [18, 10, 23, 16, 7, 1]
  Fragment all atoms: [18, 30, 31, 65, 10, 52, 4, 44, 45, 5, 46, 47, 23, 16, 28, 7, 50, 21, 1, 35, 36, 37]
  

• C₁₀H₁₄N₂O₅
  Fragment probability: 0.55
  Fragment mass: 230.2173
  Fragment main chain atoms: [18, 10, 23, 16, 7, 21, 17, 8, 2]
  Fragment all atoms: [18, 30, 31, 65, 10, 52, 4, 44, 45, 5, 46, 47, 23, 16, 28, 7, 50, 1, 35, 36, 37, 21, 17, 29, 8, 51, 33, 2, 38, 39, 40]
  

• C₈H₁₀N₂O₄
  Fragment probability: 0.50
  Fragment mass: 199.18349999999995
  Fragment main chain atoms: [18, 10, 23, 16, 7, 21, 17]
  Fragment all atoms: [18, 30, 31, 65, 10, 52, 4, 44, 45, 5, 46, 47, 23, 16, 28, 7, 50, 1, 35, 36, 37, 21, 17, 29]
  

• C₄H₄N₂O₂
  Fragment probability: 0.40
  Fragment mass: 112.10640000000001
  Fragment main chain atoms: [1, 7, 21, 17]
  Fragment all atoms: [1, 35, 36, 37, 7, 50, 16, 28, 23, 21, 17, 29]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 72.0625
  Fragment main chain atoms: [2, 8, 17]
  Fragment all atoms: [2, 38, 39, 40, 8, 51, 33, 17, 29, 21]
  

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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