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

Submission ID: Y16
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.81
• Compound probability: 0.82

List of identified carbohydrate fragments:

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 70.13250000000001
  Fragment main chain atoms: [1, 14]
  Fragment all atoms: [1, 23, 24, 25, 14]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 70.13250000000001
  Fragment main chain atoms: [2, 14]
  Fragment all atoms: [2, 26, 27, 28, 14]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 70.13250000000001
  Fragment main chain atoms: [3, 14]
  Fragment all atoms: [3, 29, 30, 31, 14]
  

• C₈H₁₂N₁O₅
  Fragment probability: 0.65
  Fragment mass: 158.1515
  Fragment main chain atoms: [4, 22, 12, 11, 10, 8]
  Fragment all atoms: [4, 32, 33, 34, 22, 12, 42, 13, 21, 16, 11, 41, 20, 48, 10, 40, 19, 47, 8, 39, 5, 35, 6, 36, 17, 46]
  

• C₇H₁₁N₁O₅
  Fragment probability: 0.70
  Fragment mass: 145.13290000000003
  Fragment main chain atoms: [4, 22, 12, 11, 10]
  Fragment all atoms: [4, 32, 33, 34, 22, 12, 42, 13, 21, 16, 11, 41, 20, 48, 10, 40, 8, 39, 5, 35, 17, 46, 19, 47]
  

• C₆H₉N₁O₄
  Fragment probability: 0.65
  Fragment mass: 115.10700000000001
  Fragment main chain atoms: [4, 22, 12, 11]
  Fragment all atoms: [4, 32, 33, 34, 22, 12, 42, 13, 21, 16, 11, 41, 10, 40, 8, 39, 19, 47, 20, 48]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [4, 22, 12]
  Fragment all atoms: [4, 32, 33, 34, 22, 12, 42, 13, 21, 16]
  

• C₅H₇N₁O₃
  Fragment probability: 0.59
  Fragment mass: 102.0884
  Fragment main chain atoms: [4, 22, 12, 13]
  Fragment all atoms: [4, 32, 33, 34, 22, 12, 42, 11, 41, 10, 40, 20, 48, 13, 21, 16]
  

• C₁₂H₂₁N₁O₅
  Fragment probability: 0.62
  Fragment mass: 200.18810000000002
  Fragment main chain atoms: [4, 22, 12, 11, 10, 8, 5, 6]
  Fragment all atoms: [4, 32, 33, 34, 22, 12, 42, 13, 21, 16, 11, 41, 20, 48, 10, 40, 19, 47, 8, 39, 17, 46, 5, 35, 6, 36, 14, 1, 2, 3, 23, 24, 25, 26, 27, 28, 29, 30, 31]
  

• C₇H₉N₁O₅
  Fragment probability: 0.63
  Fragment mass: 127.11770000000001
  Fragment main chain atoms: [8, 10, 11, 12]
  Fragment all atoms: [8, 39, 5, 35, 6, 36, 17, 46, 10, 40, 19, 47, 11, 41, 20, 48, 12, 42, 13, 21, 16, 22]
  

• C₇H₁₃O₁
  Fragment probability: 0.54
  Fragment mass: 81.09240000000001
  Fragment main chain atoms: [8, 5, 6]
  Fragment all atoms: [8, 39, 17, 46, 5, 35, 6, 36, 14, 1, 2, 3, 23, 24, 25, 26, 27, 28, 29, 30, 31]
  

• C₄H₇O₃
  Fragment probability: 0.81
  Fragment mass: 85.0811
  Fragment main chain atoms: [10, 11]
  Fragment all atoms: [10, 40, 8, 39, 5, 35, 17, 46, 19, 47, 11, 41, 20, 48]
  

• C₆H₈N₁O₅
  Fragment probability: 0.69
  Fragment mass: 114.0991
  Fragment main chain atoms: [10, 11, 12]
  Fragment all atoms: [10, 40, 8, 39, 5, 35, 17, 46, 19, 47, 11, 41, 20, 48, 12, 42, 13, 21, 16, 22]
  

• C₈H₁₅O₂
  Fragment probability: 0.59
  Fragment mass: 111.11830000000002
  Fragment main chain atoms: [10, 8, 5, 6]
  Fragment all atoms: [10, 40, 19, 47, 8, 39, 17, 46, 5, 35, 6, 36, 14, 1, 2, 3, 23, 24, 25, 26, 27, 28, 29, 30, 31]
  

• C₅H₆N₁O₄
  Fragment probability: 0.64
  Fragment mass: 84.0732
  Fragment main chain atoms: [11, 12]
  Fragment all atoms: [11, 41, 10, 40, 8, 39, 19, 47, 20, 48, 12, 42, 13, 21, 16, 22]
  

• C₉H₁₇O₃
  Fragment probability: 0.64
  Fragment mass: 140.1363
  Fragment main chain atoms: [11, 10, 8, 5, 6]
  Fragment all atoms: [11, 41, 20, 48, 10, 40, 19, 47, 8, 39, 17, 46, 5, 35, 6, 36, 14, 1, 2, 3, 23, 24, 25, 26, 27, 28, 29, 30, 31]
  

• C₂H₁N₁O₂
  Fragment probability: 0.74
  Fragment mass: 71.0546
  Fragment main chain atoms: [12, 13]
  Fragment all atoms: [12, 42, 22, 13, 21, 16]
  

• C₁₁H₁₈N₁O₅
  Fragment probability: 0.61
  Fragment mass: 169.15430000000003
  Fragment main chain atoms: [12, 11, 10, 8, 5, 6]
  Fragment all atoms: [12, 42, 13, 21, 16, 22, 11, 41, 20, 48, 10, 40, 19, 47, 8, 39, 17, 46, 5, 35, 6, 36, 14, 1, 2, 3, 23, 24, 25, 26, 27, 28, 29, 30, 31]
  

• C₈H₉N₁O₅
  Fragment probability: 0.56
  Fragment mass: 214.25750000000002
  Fragment main chain atoms: [12, 11, 10, 8, 5, 6, 14]
  Fragment all atoms: [12, 42, 13, 21, 16, 22, 11, 41, 20, 48, 10, 40, 19, 47, 8, 39, 17, 46, 5, 35, 6, 36, 14]
  

• C₈H₁₄O₁
  Fragment probability: 0.50
  Fragment mass: 68.0738
  Fragment main chain atoms: [5, 6]
  Fragment all atoms: [5, 35, 8, 39, 10, 40, 17, 46, 6, 36, 14, 1, 2, 3, 23, 24, 25, 26, 27, 28, 29, 30, 31]
  

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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