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

Submission ID: A79
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.59

List of identified carbohydrate fragments:

• C₉H₁₃N₂O₂
  Fragment probability: 0.42
  Fragment mass: 184.2349
  Fragment main chain atoms: [1, 29, 37, 41, 47, 35, 39]
  Fragment all atoms: [1, 59, 60, 61, 29, 103, 2, 62, 63, 64, 37, 107, 49, 41, 55, 47, 35, 105, 25, 95, 96, 31, 39, 109, 53, 115]
  

• C₁₂H₁₈N₃O₃
  Fragment probability: 0.44
  Fragment mass: 212.26810000000003
  Fragment main chain atoms: [1, 29, 37, 41, 47, 35, 39, 40]
  Fragment all atoms: [1, 59, 60, 61, 29, 103, 2, 62, 63, 64, 37, 107, 49, 41, 55, 47, 35, 105, 25, 95, 96, 31, 39, 109, 53, 115, 40, 110, 36, 106, 26, 97, 98, 48, 54, 116]
  

• C₁₂H₁₈N₃O₃
  Fragment probability: 0.44
  Fragment mass: 212.26810000000003
  Fragment main chain atoms: [3, 30, 38, 42, 48, 36, 40, 39]
  Fragment all atoms: [3, 65, 66, 67, 30, 104, 4, 68, 69, 70, 38, 108, 50, 42, 56, 48, 36, 106, 26, 97, 98, 32, 40, 110, 54, 116, 39, 109, 35, 105, 25, 95, 96, 47, 53, 115]
  

• C₉H₁₃N₂O₂
  Fragment probability: 0.42
  Fragment mass: 184.2349
  Fragment main chain atoms: [3, 30, 38, 42, 48, 36, 40]
  Fragment all atoms: [3, 65, 66, 67, 30, 104, 4, 68, 69, 70, 38, 108, 50, 42, 56, 48, 36, 106, 26, 97, 98, 32, 40, 110, 54, 116]
  

• C₁₁H₁₆N₃O₃
  Fragment probability: 0.44
  Fragment mass: 239.25050000000002
  Fragment main chain atoms: [5, 51, 43, 49, 37, 41, 47, 35, 39]
  Fragment all atoms: [5, 71, 72, 73, 51, 43, 57, 49, 37, 107, 29, 103, 1, 2, 59, 60, 61, 62, 63, 64, 41, 55, 47, 35, 105, 25, 95, 96, 31, 39, 109, 53, 115]
  

• C₁₄H₂₁N₄O₄
  Fragment probability: 0.45
  Fragment mass: 267.28370000000007
  Fragment main chain atoms: [5, 51, 43, 49, 37, 41, 47, 35, 39, 40]
  Fragment all atoms: [5, 71, 72, 73, 51, 43, 57, 49, 37, 107, 29, 103, 1, 2, 59, 60, 61, 62, 63, 64, 41, 55, 47, 35, 105, 25, 95, 96, 31, 39, 109, 53, 115, 40, 110, 36, 106, 26, 97, 98, 48, 54, 116]
  

• C₁₄H₂₁N₄O₄
  Fragment probability: 0.45
  Fragment mass: 267.28370000000007
  Fragment main chain atoms: [6, 52, 44, 50, 38, 42, 48, 36, 40, 39]
  Fragment all atoms: [6, 74, 75, 76, 52, 44, 58, 50, 38, 108, 30, 104, 3, 4, 65, 66, 67, 68, 69, 70, 42, 56, 48, 36, 106, 26, 97, 98, 32, 40, 110, 54, 116, 39, 109, 35, 105, 25, 95, 96, 47, 53, 115]
  

• C₁₁H₁₆N₃O₃
  Fragment probability: 0.44
  Fragment mass: 239.25050000000002
  Fragment main chain atoms: [6, 52, 44, 50, 38, 42, 48, 36, 40]
  Fragment all atoms: [6, 74, 75, 76, 52, 44, 58, 50, 38, 108, 30, 104, 3, 4, 65, 66, 67, 68, 69, 70, 42, 56, 48, 36, 106, 26, 97, 98, 32, 40, 110, 54, 116]
  

• C₆H₁₀N₂O₂
  Fragment probability: 0.50
  Fragment mass: 82.1036
  Fragment main chain atoms: [39, 40]
  Fragment all atoms: [39, 109, 35, 105, 25, 95, 96, 47, 53, 115, 40, 110, 36, 106, 26, 97, 98, 48, 54, 116]
  

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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