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

Submission ID: SCK
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.95
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₅H₈N₁O₂
  Fragment probability: 0.55
  Fragment mass: 84.0963
  Fragment main chain atoms: [11, 19, 13]
  Fragment all atoms: [11, 47, 48, 9, 43, 44, 15, 19, 13, 7, 39, 40, 8, 41, 42, 17]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [11, 9, 15, 1]
  Fragment all atoms: [11, 47, 48, 19, 9, 43, 44, 15, 1, 21, 22, 23]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [11, 9, 15, 2]
  Fragment all atoms: [11, 47, 48, 19, 9, 43, 44, 15, 2, 24, 25, 26]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [11, 9, 15, 3]
  Fragment all atoms: [11, 47, 48, 19, 9, 43, 44, 15, 3, 27, 28, 29]
  

• C₅H₈N₁O₂
  Fragment probability: 0.55
  Fragment mass: 84.0963
  Fragment main chain atoms: [12, 20, 14]
  Fragment all atoms: [12, 49, 50, 10, 45, 46, 16, 20, 14, 8, 41, 42, 7, 39, 40, 18]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [12, 10, 16, 4]
  Fragment all atoms: [12, 49, 50, 20, 10, 45, 46, 16, 4, 30, 31, 32]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [12, 10, 16, 5]
  Fragment all atoms: [12, 49, 50, 20, 10, 45, 46, 16, 5, 33, 34, 35]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [12, 10, 16, 6]
  Fragment all atoms: [12, 49, 50, 20, 10, 45, 46, 16, 6, 36, 37, 38]
  

• C₄H₄O₄
  Fragment probability: 0.95
  Fragment mass: 116.07199999999999
  Fragment main chain atoms: [13, 7, 8, 14]
  Fragment all atoms: [13, 19, 17, 7, 39, 40, 8, 41, 42, 14, 18, 20]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 143.2062
  Fragment main chain atoms: [13, 19, 11, 9, 15, 1]
  Fragment all atoms: [13, 7, 39, 40, 8, 41, 42, 17, 19, 11, 47, 48, 9, 43, 44, 15, 1, 21, 22, 23]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 143.2062
  Fragment main chain atoms: [13, 19, 11, 9, 15, 2]
  Fragment all atoms: [13, 7, 39, 40, 8, 41, 42, 17, 19, 11, 47, 48, 9, 43, 44, 15, 2, 24, 25, 26]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 143.2062
  Fragment main chain atoms: [13, 19, 11, 9, 15, 3]
  Fragment all atoms: [13, 7, 39, 40, 8, 41, 42, 17, 19, 11, 47, 48, 9, 43, 44, 15, 3, 27, 28, 29]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 143.2062
  Fragment main chain atoms: [14, 20, 12, 10, 16, 4]
  Fragment all atoms: [14, 8, 41, 42, 7, 39, 40, 18, 20, 12, 49, 50, 10, 45, 46, 16, 4, 30, 31, 32]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 143.2062
  Fragment main chain atoms: [14, 20, 12, 10, 16, 5]
  Fragment all atoms: [14, 8, 41, 42, 7, 39, 40, 18, 20, 12, 49, 50, 10, 45, 46, 16, 5, 33, 34, 35]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 143.2062
  Fragment main chain atoms: [14, 20, 12, 10, 16, 6]
  Fragment all atoms: [14, 8, 41, 42, 7, 39, 40, 18, 20, 12, 49, 50, 10, 45, 46, 16, 6, 36, 37, 38]
  

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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