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

Submission ID: RSD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.63

List of identified carbohydrate fragments:

• C₇H₁₂O₅
  Fragment probability: 1.00
  Fragment mass: 159.15940000000003
  Fragment main chain atoms: [43, 50, 38, 20, 70, 46, 134, 59, 147]
  Fragment all atoms: [43, 139, 67, 50, 7, 94, 95, 96, 62, 150, 38, 20, 124, 2, 79, 80, 81, 70, 46, 142, 74, 134, 59, 147]
  

• C₇H₁₁N₁O₃
  Fragment probability: 1.00
  Fragment mass: 143.16
  Fragment main chain atoms: [18, 47, 39, 21, 68, 26]
  Fragment all atoms: [18, 121, 122, 47, 4, 85, 86, 87, 53, 39, 135, 74, 21, 125, 3, 82, 83, 84, 68, 26, 128, 71]
  

• C₉H₁₀N₁O₄
  Fragment probability: 1.00
  Fragment mass: 172.15820000000002
  Fragment main chain atoms: [34, 30, 40, 51, 75, 44, 131, 57, 145]
  Fragment all atoms: [34, 30, 129, 52, 40, 136, 71, 51, 25, 8, 127, 15, 35, 116, 97, 98, 99, 75, 44, 140, 72, 131, 57, 145]
  

• C₇H₁₂O₅
  Fragment probability: 1.00
  Fragment mass: 159.1594
  Fragment main chain atoms: [37, 49, 42, 45, 69, 19, 133, 58, 146]
  Fragment all atoms: [37, 49, 6, 91, 92, 93, 61, 149, 42, 138, 66, 45, 141, 73, 69, 19, 123, 1, 76, 77, 78, 133, 58, 146]
  

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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