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

Submission ID: EQE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.63
• Compound probability: 0.91

List of identified carbohydrate fragments:

• C₂₁H₃₁N₂O₇
  Fragment probability: 0.51
  Fragment mass: 309.25100000000003
  Fragment main chain atoms: [12, 33, 24, 19, 26, 21, 18, 25, 22, 20, 17, 23]
  Fragment all atoms: [12, 57, 58, 16, 10, 11, 55, 56, 33, 24, 32, 19, 64, 15, 61, 5, 6, 46, 47, 48, 49, 50, 51, 26, 21, 28, 18, 63, 14, 60, 3, 4, 40, 41, 42, 43, 44, 45, 25, 22, 29, 20, 65, 27, 68, 17, 62, 13, 59, 2, 1, 37, 38, 39, 34, 35, 36, 23, 30, 31, 69]
  

• C₇H₆N₁O₂
  Fragment probability: 0.33
  Fragment mass: 82.0805
  Fragment main chain atoms: [12, 33, 24]
  Fragment all atoms: [12, 57, 58, 16, 10, 11, 55, 56, 33, 24, 19, 64, 15, 61, 26, 32]
  

• C₁₅H₂₀N₂O₄
  Fragment probability: 0.44
  Fragment mass: 222.19700000000003
  Fragment main chain atoms: [12, 33, 24, 19, 26, 21, 18, 25, 22]
  Fragment all atoms: [12, 57, 58, 16, 10, 11, 55, 56, 33, 24, 32, 19, 64, 15, 61, 5, 6, 46, 47, 48, 49, 50, 51, 26, 21, 28, 18, 63, 14, 60, 3, 4, 40, 41, 42, 43, 44, 45, 25, 22, 29]
  

• C₁₇H₂₇N₂O₇
  Fragment probability: 0.57
  Fragment mass: 283.21379999999994
  Fragment main chain atoms: [23, 17, 20, 22, 25, 18, 21, 26, 19, 24]
  Fragment all atoms: [23, 30, 31, 69, 17, 62, 13, 59, 2, 1, 37, 38, 39, 34, 35, 36, 20, 65, 27, 68, 22, 29, 25, 18, 63, 14, 60, 3, 4, 40, 41, 42, 43, 44, 45, 21, 28, 26, 19, 64, 15, 61, 5, 6, 46, 47, 48, 49, 50, 51, 24, 33, 32]
  

• C₇H₁₁N₁O₄
  Fragment probability: 0.63
  Fragment mass: 129.09060000000002
  Fragment main chain atoms: [23, 17, 20, 22]
  Fragment all atoms: [23, 30, 31, 69, 17, 62, 13, 59, 2, 1, 37, 38, 39, 34, 35, 36, 20, 65, 27, 68, 22, 29, 25]
  

• C₁₀H₁₆N₂O₃
  Fragment probability: 0.50
  Fragment mass: 184.19200000000004
  Fragment main chain atoms: [24, 19, 26, 21, 18, 14, 3]
  Fragment all atoms: [24, 33, 32, 19, 64, 15, 61, 5, 6, 46, 47, 48, 49, 50, 51, 26, 21, 28, 18, 63, 25, 14, 60, 4, 43, 44, 45, 3, 40, 41, 42]
  

• C₅H₈N₁O₂
  Fragment probability: 0.55
  Fragment mass: 115.13010000000003
  Fragment main chain atoms: [24, 19, 15, 5]
  Fragment all atoms: [24, 33, 32, 19, 64, 26, 15, 61, 6, 49, 50, 51, 5, 46, 47, 48]
  

• C₁₁H₁₆N₂O₄
  Fragment probability: 0.50
  Fragment mass: 196.15980000000005
  Fragment main chain atoms: [24, 19, 26, 21, 18, 25, 22]
  Fragment all atoms: [24, 33, 32, 19, 64, 15, 61, 5, 6, 46, 47, 48, 49, 50, 51, 26, 21, 28, 18, 63, 14, 60, 3, 4, 40, 41, 42, 43, 44, 45, 25, 22, 29]
  

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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