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

Submission ID: CI9
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.69

List of identified carbohydrate fragments:

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [10, 49, 11]
  Fragment all atoms: [10, 69, 70, 8, 65, 66, 30, 49, 11, 71, 72, 12, 73, 74, 50]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 147.1718
  Fragment main chain atoms: [10, 49, 11, 12, 50, 13]
  Fragment all atoms: [10, 69, 70, 8, 65, 66, 30, 49, 11, 71, 72, 12, 73, 74, 50, 13, 75, 76, 14, 77, 78, 51]
  

• C₈H₁₆N₁O₄
  Fragment probability: 0.71
  Fragment mass: 191.22420000000002
  Fragment main chain atoms: [10, 49, 11, 12, 50, 13, 14, 51, 15]
  Fragment all atoms: [10, 69, 70, 8, 65, 66, 30, 49, 11, 71, 72, 12, 73, 74, 50, 13, 75, 76, 14, 77, 78, 51, 15, 79, 80, 16, 81, 82, 52]
  

• C₁₁H₁₉N₂O₄
  Fragment probability: 0.56
  Fragment mass: 231.26810000000003
  Fragment main chain atoms: [10, 49, 11, 12, 50, 13, 14, 51, 15, 16, 52, 19]
  Fragment all atoms: [10, 69, 70, 8, 65, 66, 30, 49, 11, 71, 72, 12, 73, 74, 50, 13, 75, 76, 14, 77, 78, 51, 15, 79, 80, 16, 81, 82, 52, 19, 85, 86, 20, 18, 84, 33]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [11, 12, 50, 13]
  Fragment all atoms: [11, 71, 72, 49, 12, 73, 74, 50, 13, 75, 76, 14, 77, 78, 51]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [11, 12, 50, 13, 14, 51, 15]
  Fragment all atoms: [11, 71, 72, 49, 12, 73, 74, 50, 13, 75, 76, 14, 77, 78, 51, 15, 79, 80, 16, 81, 82, 52]
  

• C₉H₁₅N₁O₄
  Fragment probability: 0.61
  Fragment mass: 188.2005
  Fragment main chain atoms: [11, 12, 50, 13, 14, 51, 15, 16, 52, 19]
  Fragment all atoms: [11, 71, 72, 49, 12, 73, 74, 50, 13, 75, 76, 14, 77, 78, 51, 15, 79, 80, 16, 81, 82, 52, 19, 85, 86, 20, 18, 84, 33]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [13, 14, 51, 15]
  Fragment all atoms: [13, 75, 76, 50, 14, 77, 78, 51, 15, 79, 80, 16, 81, 82, 52]
  

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [26, 7, 6, 24, 28]
  Fragment all atoms: [26, 39, 38, 92, 7, 63, 64, 6, 61, 62, 24, 88, 32, 28, 42, 43, 94]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 202.16430000000003
  Fragment main chain atoms: [27, 23, 31, 29, 32, 24, 28]
  Fragment all atoms: [27, 40, 41, 93, 23, 87, 3, 57, 58, 1, 53, 54, 31, 29, 44, 32, 24, 88, 6, 61, 62, 7, 63, 64, 28, 42, 43, 94]
  

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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