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

Submission ID: EHS
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.84
• Compound probability: 0.52

List of identified carbohydrate fragments:

• C₆H₇N₂O₃
  Fragment probability: 0.46
  Fragment mass: 145.1362
  Fragment main chain atoms: [7, 11, 20, 33, 8]
  Fragment all atoms: [7, 40, 41, 23, 48, 11, 44, 21, 20, 32, 33, 8, 42, 43, 12, 45, 19, 22]
  

• C₆H₈N₂O₅
  Fragment probability: 0.64
  Fragment mass: 190.15360000000004
  Fragment main chain atoms: [7, 11, 20, 33, 8, 12, 19]
  Fragment all atoms: [7, 40, 41, 23, 48, 11, 44, 21, 20, 32, 33, 8, 42, 43, 12, 45, 22, 19, 31, 30, 53]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 103.07649999999998
  Fragment main chain atoms: [7, 11, 20]
  Fragment all atoms: [7, 40, 41, 23, 48, 11, 44, 21, 20, 32, 33]
  

• C₄H₄N₁O₄
  Fragment probability: 0.84
  Fragment mass: 127.0979
  Fragment main chain atoms: [7, 11, 21, 17]
  Fragment all atoms: [7, 40, 41, 23, 48, 11, 44, 20, 32, 33, 21, 17, 28]
  

• C₇H₈N₂O₆
  Fragment probability: 0.62
  Fragment mass: 214.175
  Fragment main chain atoms: [7, 11, 20, 33, 8, 12, 22, 18]
  Fragment all atoms: [7, 40, 41, 23, 48, 11, 44, 21, 20, 32, 33, 8, 42, 43, 12, 45, 19, 31, 30, 53, 22, 18, 29]
  

• C₆H₆N₂O₂
  Fragment probability: 0.36
  Fragment mass: 98.10300000000001
  Fragment main chain atoms: [8, 33, 20]
  Fragment all atoms: [8, 42, 43, 12, 45, 19, 22, 33, 20, 11, 44, 7, 40, 41, 21, 32]
  

• C₇H₇N₂O₄
  Fragment probability: 0.47
  Fragment mass: 169.1576
  Fragment main chain atoms: [8, 33, 20, 11, 21, 17]
  Fragment all atoms: [8, 42, 43, 12, 45, 19, 22, 33, 20, 32, 11, 44, 7, 40, 41, 23, 48, 21, 17, 28]
  

• C₄H₄N₁O₄
  Fragment probability: 0.84
  Fragment mass: 127.0979
  Fragment main chain atoms: [8, 12, 22, 18]
  Fragment all atoms: [8, 42, 43, 33, 12, 45, 19, 31, 30, 53, 22, 18, 29]
  

• C₆H₇N₂O₄
  Fragment probability: 0.54
  Fragment mass: 143.1204
  Fragment main chain atoms: [19, 12, 8, 33, 20]
  Fragment all atoms: [19, 31, 30, 53, 12, 45, 22, 8, 42, 43, 33, 20, 11, 44, 7, 40, 41, 21, 32]
  

• C₇H₈N₂O₆
  Fragment probability: 0.62
  Fragment mass: 214.175
  Fragment main chain atoms: [19, 12, 8, 33, 20, 11, 21, 17]
  Fragment all atoms: [19, 31, 30, 53, 12, 45, 22, 8, 42, 43, 33, 20, 32, 11, 44, 7, 40, 41, 23, 48, 21, 17, 28]
  

• C₇H₇N₂O₅
  Fragment probability: 0.53
  Fragment mass: 167.1418
  Fragment main chain atoms: [20, 33, 8, 12, 22, 18]
  Fragment all atoms: [20, 11, 44, 7, 40, 41, 21, 32, 33, 8, 42, 43, 12, 45, 19, 31, 30, 53, 22, 18, 29]
  

• C₈H₈N₂O₇
  Fragment probability: 0.61
  Fragment mass: 238.19640000000004
  Fragment main chain atoms: [17, 21, 11, 20, 33, 8, 12, 22, 18]
  Fragment all atoms: [17, 28, 21, 11, 44, 7, 40, 41, 23, 48, 20, 32, 33, 8, 42, 43, 12, 45, 19, 31, 30, 53, 22, 18, 29]
  

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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