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

Submission ID: 5XW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.93
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 73.0704
  Fragment main chain atoms: [2, 1, 5]
  Fragment all atoms: [2, 17, 9, 1, 15, 16, 5, 20, 10, 21, 8]
  

• C₇H₉N₁O₆
  Fragment probability: 0.70
  Fragment mass: 203.14910000000003
  Fragment main chain atoms: [2, 1, 5, 8, 4, 3, 6]
  Fragment all atoms: [2, 17, 9, 1, 15, 16, 5, 20, 10, 21, 8, 4, 7, 13, 14, 23, 3, 18, 19, 6, 12, 11, 22]
  

• C₇H₈N₁O₄
  Fragment probability: 0.53
  Fragment mass: 158.13170000000002
  Fragment main chain atoms: [2, 1, 5, 8, 4, 7]
  Fragment all atoms: [2, 17, 9, 1, 15, 16, 5, 20, 10, 21, 8, 4, 3, 18, 19, 6, 7, 13, 14, 23]
  

• C₄H₅N₁O₂
  Fragment probability: 0.50
  Fragment mass: 158.13170000000002
  Fragment main chain atoms: [2, 1, 5, 8, 4]
  Fragment all atoms: [2, 17, 9, 1, 15, 16, 5, 20, 10, 21, 8, 4]
  

• C₇H₉N₁O₅
  Fragment probability: 0.63
  Fragment mass: 157.12380000000002
  Fragment main chain atoms: [5, 8, 4, 3, 6]
  Fragment all atoms: [5, 20, 1, 15, 16, 2, 17, 10, 21, 8, 4, 7, 13, 14, 23, 3, 18, 19, 6, 12, 11, 22]
  

• C₇H₈N₁O₃
  Fragment probability: 0.47
  Fragment mass: 112.1064
  Fragment main chain atoms: [5, 8, 4, 7]
  Fragment all atoms: [5, 20, 1, 15, 16, 2, 17, 10, 21, 8, 4, 3, 18, 19, 6, 7, 13, 14, 23]
  

• C₄H₅N₁O₁
  Fragment probability: 0.39
  Fragment mass: 112.1064
  Fragment main chain atoms: [5, 8, 4]
  Fragment all atoms: [5, 20, 1, 15, 16, 2, 17, 10, 21, 8, 4]
  

• C₄H₄N₁O₄
  Fragment probability: 0.84
  Fragment mass: 130.0787
  Fragment main chain atoms: [6, 3, 4, 7]
  Fragment all atoms: [6, 12, 11, 22, 3, 18, 19, 4, 8, 7, 13, 14, 23]
  

• C₃H₃O₂
  Fragment probability: 0.58
  Fragment mass: 116.07199999999999
  Fragment main chain atoms: [6, 3, 4]
  Fragment all atoms: [6, 12, 11, 22, 3, 18, 19, 4]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 71.05460000000001
  Fragment main chain atoms: [7, 4]
  Fragment all atoms: [7, 13, 14, 23, 4]
  

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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