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

Submission ID: 4U0
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [15, 16, 20, 40, 9, 18, 63, 33, 78, 64, 34, 79, 68, 36, 81]
  Fragment all atoms: [15, 16, 20, 40, 9, 57, 4, 51, 52, 26, 72, 18, 66, 42, 63, 33, 78, 64, 34, 79, 68, 36, 81]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [13, 14, 17, 21, 41, 10, 61, 31, 76, 32, 62, 77, 35, 65, 80]
  Fragment all atoms: [13, 14, 17, 21, 69, 42, 41, 10, 58, 5, 53, 54, 39, 61, 31, 76, 32, 62, 77, 35, 65, 80]
  

• C₁₀H₁₄N₁O₇
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [7, 2, 23, 43, 19, 11, 6, 70, 1, 27, 24, 55, 28, 73]
  Fragment all atoms: [7, 2, 47, 48, 23, 22, 37, 38, 82, 39, 43, 19, 67, 12, 60, 8, 56, 30, 75, 11, 59, 6, 70, 1, 44, 45, 46, 27, 24, 55, 28, 73]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [3, 8]
  Fragment all atoms: [3, 49, 50, 25, 71, 8, 56, 29, 74]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [3, 8, 12]
  Fragment all atoms: [3, 49, 50, 25, 71, 8, 56, 29, 74, 12, 60, 30, 75]
  

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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