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

Submission ID: EQB
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.60
• Compound probability: 0.88

List of identified carbohydrate fragments:

• C₂₁H₃₀N₂O₇
  Fragment probability: 0.50
  Fragment mass: 309.25100000000003
  Fragment main chain atoms: [13, 34, 25, 20, 27, 22, 19, 26, 23, 21, 18, 24]
  Fragment all atoms: [13, 60, 61, 17, 11, 12, 58, 59, 34, 25, 33, 20, 67, 15, 63, 4, 5, 44, 45, 46, 47, 48, 49, 27, 22, 29, 19, 66, 14, 62, 2, 3, 38, 39, 40, 41, 42, 43, 26, 23, 30, 21, 68, 28, 71, 18, 65, 16, 64, 6, 7, 50, 51, 52, 53, 54, 24, 31, 32, 72]
  

• C₇H₆N₁O₂
  Fragment probability: 0.33
  Fragment mass: 82.0805
  Fragment main chain atoms: [13, 34, 25]
  Fragment all atoms: [13, 60, 61, 17, 11, 12, 58, 59, 34, 25, 20, 67, 15, 63, 27, 33]
  

• C₁₅H₂₀N₂O₄
  Fragment probability: 0.44
  Fragment mass: 222.19700000000003
  Fragment main chain atoms: [13, 34, 25, 20, 27, 22, 19, 26, 23]
  Fragment all atoms: [13, 60, 61, 17, 11, 12, 58, 59, 34, 25, 33, 20, 67, 15, 63, 4, 5, 44, 45, 46, 47, 48, 49, 27, 22, 29, 19, 66, 14, 62, 2, 3, 38, 39, 40, 41, 42, 43, 26, 23, 30]
  

• C₁₇H₂₆N₂O₇
  Fragment probability: 0.56
  Fragment mass: 283.21379999999994
  Fragment main chain atoms: [24, 18, 21, 23, 26, 19, 22, 27, 20, 25]
  Fragment all atoms: [24, 31, 32, 72, 18, 65, 16, 64, 6, 7, 50, 51, 52, 53, 54, 21, 68, 28, 71, 23, 30, 26, 19, 66, 14, 62, 2, 3, 38, 39, 40, 41, 42, 43, 22, 29, 27, 20, 67, 15, 63, 4, 5, 44, 45, 46, 47, 48, 49, 25, 34, 33]
  

• C₇H₁₀N₁O₄
  Fragment probability: 0.60
  Fragment mass: 129.09060000000002
  Fragment main chain atoms: [24, 18, 21, 23]
  Fragment all atoms: [24, 31, 32, 72, 18, 65, 16, 64, 6, 7, 50, 51, 52, 53, 54, 21, 68, 28, 71, 23, 30, 26]
  

• C₁₀H₁₆N₂O₃
  Fragment probability: 0.50
  Fragment mass: 184.19200000000004
  Fragment main chain atoms: [25, 20, 27, 22, 19, 14, 2]
  Fragment all atoms: [25, 34, 33, 20, 67, 15, 63, 4, 5, 44, 45, 46, 47, 48, 49, 27, 22, 29, 19, 66, 26, 14, 62, 3, 41, 42, 43, 2, 38, 39, 40]
  

• C₅H₈N₁O₂
  Fragment probability: 0.55
  Fragment mass: 115.13010000000003
  Fragment main chain atoms: [25, 20, 15, 4]
  Fragment all atoms: [25, 34, 33, 20, 67, 27, 15, 63, 5, 47, 48, 49, 4, 44, 45, 46]
  

• C₁₁H₁₆N₂O₄
  Fragment probability: 0.50
  Fragment mass: 196.15980000000005
  Fragment main chain atoms: [25, 20, 27, 22, 19, 26, 23]
  Fragment all atoms: [25, 34, 33, 20, 67, 15, 63, 4, 5, 44, 45, 46, 47, 48, 49, 27, 22, 29, 19, 66, 14, 62, 2, 3, 38, 39, 40, 41, 42, 43, 26, 23, 30]
  

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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