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

Submission ID: CCI
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.66

List of identified carbohydrate fragments:

• C₆H₁₀O₅
  Fragment probability: 1.00
  Fragment mass: 162.14020000000005
  Fragment main chain atoms: [29, 32, 27, 17, 55, 37, 45, 109, 120, 43, 107, 118]
  Fragment all atoms: [29, 32, 110, 49, 27, 17, 99, 4, 69, 70, 71, 55, 37, 113, 57, 45, 109, 120, 43, 107, 118]
  

• C₆H₉N₁O₄
  Fragment probability: 1.00
  Fragment mass: 160.14750000000004
  Fragment main chain atoms: [28, 26, 16, 54, 38, 33, 44, 108, 119]
  Fragment all atoms: [28, 26, 106, 41, 16, 98, 3, 66, 67, 68, 54, 38, 114, 51, 33, 111, 56, 44, 108, 119]
  

• C₆H₁₀O₃
  Fragment probability: 1.00
  Fragment mass: 145.156
  Fragment main chain atoms: [12, 20, 35, 18, 53, 23, 42, 102, 117]
  Fragment all atoms: [12, 92, 93, 20, 35, 112, 18, 100, 5, 72, 73, 74, 53, 23, 105, 58, 42, 102, 117]
  

• C₅H₇N₁O₃
  Fragment probability: 1.00
  Fragment mass: 130.1216
  Fragment main chain atoms: [14, 52, 22, 13, 21, 19]
  Fragment all atoms: [14, 96, 97, 52, 22, 104, 56, 13, 94, 95, 21, 103, 47, 19, 101, 40]
  

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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