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

Submission ID: 4U1
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:

• C₈H₁₄N₁O₆
  Fragment probability: 1.00
  Fragment mass: 220.19930000000002
  Fragment main chain atoms: [17, 14, 22, 43, 11, 20, 8, 77, 2, 27, 31, 69, 36, 84, 74, 39, 87]
  Fragment all atoms: [17, 14, 66, 22, 43, 11, 63, 5, 57, 58, 29, 79, 20, 72, 45, 8, 77, 2, 50, 51, 52, 27, 31, 69, 36, 84, 74, 39, 87]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [16, 18, 19, 23, 44, 12, 68, 35, 83, 37, 70, 85, 38, 71, 86]
  Fragment all atoms: [16, 18, 19, 23, 75, 45, 44, 12, 64, 6, 59, 60, 42, 68, 35, 83, 37, 70, 85, 38, 71, 86]
  

• C₁₀H₁₄N₁O₇
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [9, 3, 25, 46, 21, 13, 7, 76, 1, 30, 26, 61, 32, 80]
  Fragment all atoms: [9, 3, 53, 54, 25, 24, 40, 41, 88, 42, 46, 21, 73, 15, 67, 10, 62, 34, 82, 13, 65, 7, 76, 1, 47, 48, 49, 30, 26, 61, 32, 80]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [4, 10]
  Fragment all atoms: [4, 55, 56, 28, 78, 10, 62, 33, 81]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [4, 10, 15]
  Fragment all atoms: [4, 55, 56, 28, 78, 10, 62, 33, 81, 15, 67, 34, 82]
  

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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