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

Submission ID: R3G
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.41

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [41, 40, 39, 37, 59, 43, 52, 111, 116, 51, 110, 115, 50, 109, 114]
  Fragment all atoms: [41, 40, 39, 37, 107, 26, 103, 104, 49, 113, 59, 43, 112, 57, 52, 111, 116, 51, 110, 115, 50, 109, 114]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 102.11149999999999
  Fragment main chain atoms: [18, 54, 19]
  Fragment all atoms: [18, 90, 91, 17, 88, 89, 48, 54, 19, 92, 93, 20, 94, 95, 55]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 146.1639
  Fragment main chain atoms: [18, 54, 19, 20, 55, 21]
  Fragment all atoms: [18, 90, 91, 17, 88, 89, 48, 54, 19, 92, 93, 20, 94, 95, 55, 21, 96, 97, 22, 98, 99, 56]
  

• C₇H₁₂N₁O₄
  Fragment probability: 0.67
  Fragment mass: 170.18529999999998
  Fragment main chain atoms: [18, 54, 19, 20, 55, 21, 22, 56, 42]
  Fragment all atoms: [18, 90, 91, 17, 88, 89, 48, 54, 19, 92, 93, 20, 94, 95, 55, 21, 96, 97, 22, 98, 99, 56, 42, 53]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [19, 20, 55, 21]
  Fragment all atoms: [19, 92, 93, 54, 20, 94, 95, 55, 21, 96, 97, 22, 98, 99, 56]
  

• C₅H₈O₄
  Fragment probability: 0.80
  Fragment mass: 128.1256
  Fragment main chain atoms: [19, 20, 55, 21, 22, 56, 42]
  Fragment all atoms: [19, 92, 93, 54, 20, 94, 95, 55, 21, 96, 97, 22, 98, 99, 56, 42, 53]
  

• C₃H₄O₃
  Fragment probability: 0.97
  Fragment mass: 84.0732
  Fragment main chain atoms: [21, 22, 56, 42]
  Fragment all atoms: [21, 96, 97, 55, 22, 98, 99, 56, 42, 53]
  

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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