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

Submission ID: SMQ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.67

List of identified carbohydrate fragments:

• C₁₄H₁₁O₇
  Fragment probability: 1.00
  Fragment mass: 192.1678
  Fragment main chain atoms: [17, 26, 35, 37, 36, 34]
  Fragment all atoms: [17, 77, 78, 26, 82, 40, 85, 35, 33, 84, 29, 46, 88, 52, 37, 32, 22, 45, 36, 25, 14, 72, 39, 48, 90, 34, 16, 75, 76, 18, 47, 89]
  

• C₅H₅O₂
  Fragment probability: 0.45
  Fragment mass: 84.07320000000001
  Fragment main chain atoms: [27, 10, 8]
  Fragment all atoms: [27, 41, 42, 86, 10, 68, 8, 66, 6, 64, 4, 62]
  

• C₄H₄O₂
  Fragment probability: 0.50
  Fragment mass: 71.05460000000001
  Fragment main chain atoms: [27, 10]
  Fragment all atoms: [27, 41, 42, 86, 10, 68, 8, 66, 6, 64]
  

• C₅H₄O₂
  Fragment probability: 0.40
  Fragment mass: 83.06530000000002
  Fragment main chain atoms: [28, 11, 9]
  Fragment all atoms: [28, 43, 51, 11, 69, 9, 67, 7, 65, 5, 63]
  

• C₄H₃O₂
  Fragment probability: 0.44
  Fragment mass: 70.04670000000002
  Fragment main chain atoms: [28, 11]
  Fragment all atoms: [28, 43, 51, 11, 69, 9, 67, 7, 65]
  

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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