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

Submission ID: LVO
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.76

List of identified carbohydrate fragments:

• C₁₀H₁₁N₂O₅
  Fragment probability: 1.00
  Fragment mass: 227.19359999999998
  Fragment main chain atoms: [17, 13, 10, 15, 33, 19, 12, 66, 2, 26, 24]
  Fragment all atoms: [17, 60, 13, 58, 25, 10, 55, 15, 20, 29, 30, 69, 33, 19, 62, 18, 61, 14, 59, 31, 12, 66, 2, 37, 38, 39, 26, 24]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 86.089
  Fragment main chain atoms: [11, 32, 16]
  Fragment all atoms: [11, 56, 57, 32, 16, 9, 53, 54, 8, 51, 52, 28]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 72.0625
  Fragment main chain atoms: [11, 14]
  Fragment all atoms: [11, 56, 57, 32, 14, 59, 27, 68]
  

• C₉H₁₄O₅
  Fragment probability: 0.67
  Fragment mass: 159.15940000000003
  Fragment main chain atoms: [16, 32, 11, 14, 18, 31, 3]
  Fragment all atoms: [16, 9, 53, 54, 8, 51, 52, 28, 32, 11, 56, 57, 14, 59, 27, 68, 18, 61, 19, 62, 17, 60, 33, 31, 3, 40, 41, 42]
  

• C₅H₈O₃
  Fragment probability: 0.70
  Fragment mass: 98.09970000000001
  Fragment main chain atoms: [16, 32, 11, 14]
  Fragment all atoms: [16, 9, 53, 54, 8, 51, 52, 28, 32, 11, 56, 57, 14, 59, 27, 68]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 128.12560000000002
  Fragment main chain atoms: [16, 32, 11, 14, 18]
  Fragment all atoms: [16, 9, 53, 54, 8, 51, 52, 28, 32, 11, 56, 57, 14, 59, 27, 68, 18, 61, 31]
  

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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