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

Submission ID: M60
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.61
• Compound probability: 0.77

List of identified carbohydrate fragments:

• C₁₆H₂₀N₄O₆
  Fragment probability: 0.44
  Fragment mass: 325.2536999999999
  Fragment main chain atoms: [19, 48, 32, 34, 23, 29, 35, 28, 31, 36, 37, 18, 27]
  Fragment all atoms: [19, 77, 78, 22, 11, 12, 63, 64, 48, 32, 47, 34, 23, 80, 13, 65, 66, 14, 67, 68, 29, 44, 35, 28, 82, 20, 79, 1, 2, 49, 50, 51, 52, 53, 54, 31, 46, 36, 37, 18, 75, 76, 27, 42, 43, 89]
  

• C₁₈H₂₁N₅O₇
  Fragment probability: 0.43
  Fragment mass: 366.30549999999994
  Fragment main chain atoms: [19, 48, 32, 34, 23, 29, 35, 28, 31, 36, 37, 25, 17, 24, 30]
  Fragment all atoms: [19, 77, 78, 22, 11, 12, 63, 64, 48, 32, 47, 34, 23, 80, 13, 65, 66, 14, 67, 68, 29, 44, 35, 28, 82, 20, 79, 1, 2, 49, 50, 51, 52, 53, 54, 31, 46, 36, 37, 25, 39, 17, 73, 74, 24, 81, 38, 87, 30, 45, 33]
  

• C₁₂H₁₇N₄O₆
  Fragment probability: 0.52
  Fragment mass: 314.2509
  Fragment main chain atoms: [26, 14, 13, 23, 29, 35, 28, 31, 36, 37, 18, 27]
  Fragment all atoms: [26, 41, 40, 88, 14, 67, 68, 13, 65, 66, 23, 80, 34, 29, 44, 35, 28, 82, 20, 79, 1, 2, 49, 50, 51, 52, 53, 54, 31, 46, 36, 37, 18, 75, 76, 27, 42, 43, 89]
  

• C₁₄H₁₈N₅O₇
  Fragment probability: 0.48
  Fragment mass: 355.30269999999996
  Fragment main chain atoms: [26, 14, 13, 23, 29, 35, 28, 31, 36, 37, 25, 17, 24, 30]
  Fragment all atoms: [26, 41, 40, 88, 14, 67, 68, 13, 65, 66, 23, 80, 34, 29, 44, 35, 28, 82, 20, 79, 1, 2, 49, 50, 51, 52, 53, 54, 31, 46, 36, 37, 25, 39, 17, 73, 74, 24, 81, 38, 87, 30, 45, 33]
  

• C₇H₁₁N₃O₃
  Fragment probability: 0.50
  Fragment mass: 215.20600000000005
  Fragment main chain atoms: [27, 18, 37, 36, 31, 28, 20, 1]
  Fragment all atoms: [27, 42, 43, 89, 18, 75, 76, 37, 36, 31, 46, 28, 82, 35, 20, 79, 2, 52, 53, 54, 1, 49, 50, 51]
  

• C₆H₇N₂O₅
  Fragment probability: 0.61
  Fragment mass: 188.13780000000006
  Fragment main chain atoms: [27, 18, 37, 25, 17, 24, 30]
  Fragment all atoms: [27, 42, 43, 89, 18, 75, 76, 37, 25, 39, 17, 73, 74, 24, 81, 38, 87, 30, 45, 33]
  

• C₉H₁₂N₄O₄
  Fragment probability: 0.45
  Fragment mass: 256.25780000000003
  Fragment main chain atoms: [1, 20, 28, 31, 36, 37, 25, 17, 24, 30]
  Fragment all atoms: [1, 49, 50, 51, 20, 79, 2, 52, 53, 54, 28, 82, 35, 31, 46, 36, 37, 25, 39, 17, 73, 74, 24, 81, 38, 87, 30, 45, 33]
  

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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