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

Submission ID: 3ET
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.84
• Compound probability: 0.72

List of identified carbohydrate fragments:

• C₆H₇N₂O₃
  Fragment probability: 0.46
  Fragment mass: 147.15200000000002
  Fragment main chain atoms: [4, 8, 15, 28, 5]
  Fragment all atoms: [4, 33, 34, 20, 47, 8, 39, 17, 15, 26, 28, 5, 35, 36, 9, 40, 16, 18]
  

• C₉H₁₀N₃O₅
  Fragment probability: 0.48
  Fragment mass: 233.22120000000004
  Fragment main chain atoms: [4, 8, 15, 28, 5, 9, 16, 29, 6]
  Fragment all atoms: [4, 33, 34, 20, 47, 8, 39, 17, 15, 26, 28, 5, 35, 36, 9, 40, 18, 16, 27, 29, 6, 37, 38, 10, 41, 14, 19]
  

• C₉H₁₁N₃O₇
  Fragment probability: 0.60
  Fragment mass: 278.2386
  Fragment main chain atoms: [4, 8, 15, 28, 5, 9, 16, 29, 6, 10, 14]
  Fragment all atoms: [4, 33, 34, 20, 47, 8, 39, 17, 15, 26, 28, 5, 35, 36, 9, 40, 18, 16, 27, 29, 6, 37, 38, 10, 41, 19, 14, 24, 25, 50]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 104.08439999999999
  Fragment main chain atoms: [4, 8, 15]
  Fragment all atoms: [4, 33, 34, 20, 47, 8, 39, 17, 15, 26, 28]
  

• C₆H₇N₂O₅
  Fragment probability: 0.61
  Fragment mass: 191.16150000000005
  Fragment main chain atoms: [4, 8, 15, 28, 5, 9, 16]
  Fragment all atoms: [4, 33, 34, 20, 47, 8, 39, 17, 15, 26, 28, 5, 35, 36, 9, 40, 18, 16, 27, 29]
  

• C₁₀H₁₁N₃O₈
  Fragment probability: 0.59
  Fragment mass: 302.26000000000005
  Fragment main chain atoms: [4, 8, 15, 28, 5, 9, 16, 29, 6, 10, 19, 13]
  Fragment all atoms: [4, 33, 34, 20, 47, 8, 39, 17, 15, 26, 28, 5, 35, 36, 9, 40, 18, 16, 27, 29, 6, 37, 38, 10, 41, 14, 24, 25, 50, 19, 13, 23]
  

• C₆H₆N₂O₃
  Fragment probability: 0.43
  Fragment mass: 145.1362
  Fragment main chain atoms: [5, 9, 16, 29, 6]
  Fragment all atoms: [5, 35, 36, 28, 9, 40, 18, 16, 27, 29, 6, 37, 38, 10, 41, 14, 19]
  

• C₆H₇N₂O₅
  Fragment probability: 0.61
  Fragment mass: 190.15360000000004
  Fragment main chain atoms: [5, 9, 16, 29, 6, 10, 14]
  Fragment all atoms: [5, 35, 36, 28, 9, 40, 18, 16, 27, 29, 6, 37, 38, 10, 41, 19, 14, 24, 25, 50]
  

• C₆H₆N₂O₂
  Fragment probability: 0.36
  Fragment mass: 100.1188
  Fragment main chain atoms: [5, 28, 15]
  Fragment all atoms: [5, 35, 36, 9, 40, 16, 18, 28, 15, 8, 39, 4, 33, 34, 17, 26]
  

• C₃H₃N₁O₃
  Fragment probability: 0.81
  Fragment mass: 103.07649999999998
  Fragment main chain atoms: [5, 9, 16]
  Fragment all atoms: [5, 35, 36, 28, 9, 40, 18, 16, 27, 29]
  

• C₇H₇N₂O₆
  Fragment probability: 0.59
  Fragment mass: 214.175
  Fragment main chain atoms: [5, 9, 16, 29, 6, 10, 19, 13]
  Fragment all atoms: [5, 35, 36, 28, 9, 40, 18, 16, 27, 29, 6, 37, 38, 10, 41, 14, 24, 25, 50, 19, 13, 23]
  

• C₉H₉N₃O₄
  Fragment probability: 0.40
  Fragment mass: 186.18800000000002
  Fragment main chain atoms: [6, 29, 16, 9, 5, 28, 15]
  Fragment all atoms: [6, 37, 38, 10, 41, 14, 19, 29, 16, 27, 9, 40, 18, 5, 35, 36, 28, 15, 8, 39, 4, 33, 34, 17, 26]
  

• C₆H₆N₂O₂
  Fragment probability: 0.36
  Fragment mass: 99.1109
  Fragment main chain atoms: [6, 29, 16]
  Fragment all atoms: [6, 37, 38, 10, 41, 14, 19, 29, 16, 9, 40, 5, 35, 36, 18, 27]
  

• C₄H₄N₁O₄
  Fragment probability: 0.84
  Fragment mass: 127.0979
  Fragment main chain atoms: [6, 10, 19, 13]
  Fragment all atoms: [6, 37, 38, 29, 10, 41, 14, 24, 25, 50, 19, 13, 23]
  

• C₉H₁₀N₃O₆
  Fragment probability: 0.52
  Fragment mass: 231.20540000000008
  Fragment main chain atoms: [14, 10, 6, 29, 16, 9, 5, 28, 15]
  Fragment all atoms: [14, 24, 25, 50, 10, 41, 19, 6, 37, 38, 29, 16, 27, 9, 40, 18, 5, 35, 36, 28, 15, 8, 39, 4, 33, 34, 17, 26]
  

• C₆H₇N₂O₄
  Fragment probability: 0.54
  Fragment mass: 144.1283
  Fragment main chain atoms: [14, 10, 6, 29, 16]
  Fragment all atoms: [14, 24, 25, 50, 10, 41, 19, 6, 37, 38, 29, 16, 9, 40, 5, 35, 36, 18, 27]
  

• C₆H₆N₂O₄
  Fragment probability: 0.50
  Fragment mass: 144.12830000000002
  Fragment main chain atoms: [15, 28, 5, 9, 16]
  Fragment all atoms: [15, 8, 39, 4, 33, 34, 17, 26, 28, 5, 35, 36, 9, 40, 18, 16, 27, 29]
  

• C₁₀H₁₀N₃O₇
  Fragment probability: 0.52
  Fragment mass: 255.22680000000003
  Fragment main chain atoms: [15, 28, 5, 9, 16, 29, 6, 10, 19, 13]
  Fragment all atoms: [15, 8, 39, 4, 33, 34, 17, 26, 28, 5, 35, 36, 9, 40, 18, 16, 27, 29, 6, 37, 38, 10, 41, 14, 24, 25, 50, 19, 13, 23]
  

• C₇H₇N₂O₅
  Fragment probability: 0.53
  Fragment mass: 168.1497
  Fragment main chain atoms: [16, 29, 6, 10, 19, 13]
  Fragment all atoms: [16, 9, 40, 5, 35, 36, 18, 27, 29, 6, 37, 38, 10, 41, 14, 24, 25, 50, 19, 13, 23]
  

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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