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

Submission ID: NAV
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₉H₁₅N₁O₇
  Fragment probability: 0.76
  Fragment mass: 250.2252000000001
  Fragment main chain atoms: [4, 7, 10, 11, 9, 6, 2, 3, 8]
  Fragment all atoms: [4, 28, 29, 13, 35, 7, 30, 16, 36, 10, 32, 19, 38, 11, 33, 20, 39, 9, 31, 12, 6, 15, 2, 24, 25, 3, 26, 27, 8, 17, 18, 37]
  

• C₉H₁₅N₁O₆
  Fragment probability: 0.71
  Fragment mass: 220.19930000000002
  Fragment main chain atoms: [4, 7, 10, 11, 9, 12, 5, 1]
  Fragment all atoms: [4, 28, 29, 13, 35, 7, 30, 16, 36, 10, 32, 19, 38, 11, 33, 20, 39, 9, 31, 6, 2, 24, 25, 15, 12, 5, 14, 1, 21, 22, 23]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [4, 7, 10]
  Fragment all atoms: [4, 28, 29, 13, 35, 7, 30, 16, 36, 10, 32, 19, 38]
  

• C₆H₁₀N₁O₄
  Fragment probability: 0.69
  Fragment mass: 132.13740000000004
  Fragment main chain atoms: [4, 7, 10, 11]
  Fragment all atoms: [4, 28, 29, 13, 35, 7, 30, 16, 36, 10, 32, 19, 38, 11, 33, 9, 31, 6, 12, 20, 39]
  

• C₉H₁₄N₁O₆
  Fragment probability: 0.68
  Fragment mass: 202.18410000000003
  Fragment main chain atoms: [8, 3, 2, 6, 9, 11, 10]
  Fragment all atoms: [8, 17, 18, 37, 3, 26, 27, 2, 24, 25, 6, 15, 9, 31, 12, 11, 33, 20, 39, 10, 32, 7, 30, 4, 28, 29, 16, 36, 19, 38]
  

• C₆H₈N₁O₄
  Fragment probability: 0.62
  Fragment mass: 172.1582
  Fragment main chain atoms: [8, 3, 2, 6, 9, 11]
  Fragment all atoms: [8, 17, 18, 37, 3, 26, 27, 2, 24, 25, 6, 15, 9, 31, 12, 11, 33, 20, 39]
  

• C₉H₁₄N₁O₅
  Fragment probability: 0.63
  Fragment mass: 172.15820000000005
  Fragment main chain atoms: [1, 5, 12, 9, 11, 10]
  Fragment all atoms: [1, 21, 22, 23, 5, 14, 12, 9, 31, 6, 2, 24, 25, 15, 11, 33, 20, 39, 10, 32, 7, 30, 4, 28, 29, 16, 36, 19, 38]
  

• C₆H₈N₁O₃
  Fragment probability: 0.54
  Fragment mass: 142.13230000000001
  Fragment main chain atoms: [1, 5, 12, 9, 11]
  Fragment all atoms: [1, 21, 22, 23, 5, 14, 12, 9, 31, 6, 2, 24, 25, 15, 11, 33, 20, 39]
  

• C₆H₉N₁O₃
  Fragment probability: 0.58
  Fragment mass: 84.09630000000001
  Fragment main chain atoms: [10, 11]
  Fragment all atoms: [10, 32, 7, 30, 4, 28, 29, 16, 36, 19, 38, 11, 33, 9, 31, 6, 12, 20, 39]
  

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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