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

Submission ID: MS3
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.86
• Compound probability: 0.64

List of identified carbohydrate fragments:

• C₁₄H₁₄N₂O₆
  Fragment probability: 0.43
  Fragment mass: 226.18240000000003
  Fragment main chain atoms: [25, 55, 37, 35, 36, 38, 56, 26]
  Fragment all atoms: [25, 91, 92, 29, 15, 16, 79, 80, 55, 37, 101, 41, 53, 47, 35, 99, 49, 107, 36, 100, 50, 108, 38, 102, 42, 54, 48, 56, 26, 93, 94, 30, 17, 18, 81, 82]
  

• C₁₀H₁₀N₂O₆
  Fragment probability: 0.50
  Fragment mass: 184.14580000000004
  Fragment main chain atoms: [25, 55, 37, 35, 36, 38]
  Fragment all atoms: [25, 91, 92, 29, 15, 16, 79, 80, 55, 37, 101, 41, 53, 47, 35, 99, 49, 107, 36, 100, 50, 108, 38, 102, 42, 54, 48, 56]
  

• C₁₀H₁₀N₁O₅
  Fragment probability: 0.48
  Fragment mass: 155.1278
  Fragment main chain atoms: [26, 56, 38, 36, 35]
  Fragment all atoms: [26, 93, 94, 30, 17, 18, 81, 82, 56, 38, 102, 42, 54, 48, 36, 100, 50, 108, 35, 99, 37, 101, 41, 55, 49, 107]
  

• C₉H₁₀N₁O₄
  Fragment probability: 0.47
  Fragment mass: 126.1098
  Fragment main chain atoms: [26, 56, 38, 36]
  Fragment all atoms: [26, 93, 94, 30, 17, 18, 81, 82, 56, 38, 102, 42, 54, 48, 36, 100, 35, 99, 37, 101, 49, 107, 50, 108]
  

• C₁₀H₁₀N₂O₆
  Fragment probability: 0.50
  Fragment mass: 184.14580000000004
  Fragment main chain atoms: [26, 56, 38, 36, 35, 37]
  Fragment all atoms: [26, 93, 94, 30, 17, 18, 81, 82, 56, 38, 102, 42, 54, 48, 36, 100, 50, 108, 35, 99, 49, 107, 37, 101, 41, 53, 47, 55]
  

• C₆H₅N₁O₂
  Fragment probability: 0.35
  Fragment mass: 96.0839
  Fragment main chain atoms: [26, 56, 38]
  Fragment all atoms: [26, 93, 94, 30, 17, 18, 81, 82, 56, 38, 102, 42, 54, 48]
  

• C₈H₈N₁O₃
  Fragment probability: 0.41
  Fragment mass: 113.0912
  Fragment main chain atoms: [26, 56, 38, 42]
  Fragment all atoms: [26, 93, 94, 30, 17, 18, 81, 82, 56, 38, 102, 36, 100, 35, 99, 50, 108, 42, 54, 48]
  

• C₈H₁₁N₂O₄
  Fragment probability: 0.53
  Fragment mass: 199.20330000000004
  Fragment main chain atoms: [1, 27, 33, 47, 41, 37, 35]
  Fragment all atoms: [1, 57, 58, 59, 27, 95, 2, 60, 61, 62, 33, 97, 39, 51, 45, 47, 41, 53, 37, 101, 55, 35, 99, 49, 107]
  

• C₉H₁₃N₂O₅
  Fragment probability: 0.57
  Fragment mass: 228.22130000000007
  Fragment main chain atoms: [1, 27, 33, 47, 41, 37, 35, 36]
  Fragment all atoms: [1, 57, 58, 59, 27, 95, 2, 60, 61, 62, 33, 97, 39, 51, 45, 47, 41, 53, 37, 101, 55, 35, 99, 49, 107, 36, 100, 50, 108]
  

• C₁₁H₁₄N₃O₇
  Fragment probability: 0.56
  Fragment mass: 257.23930000000007
  Fragment main chain atoms: [1, 27, 33, 47, 41, 37, 35, 36, 38]
  Fragment all atoms: [1, 57, 58, 59, 27, 95, 2, 60, 61, 62, 33, 97, 39, 51, 45, 47, 41, 53, 37, 101, 55, 35, 99, 49, 107, 36, 100, 50, 108, 38, 102, 42, 54, 48, 56]
  

• C₁₁H₁₄N₂O₆
  Fragment probability: 0.54
  Fragment mass: 228.22130000000007
  Fragment main chain atoms: [3, 28, 34, 48, 42, 38, 36, 35]
  Fragment all atoms: [3, 63, 64, 65, 28, 96, 4, 66, 67, 68, 34, 98, 40, 52, 46, 48, 42, 54, 38, 102, 56, 36, 100, 50, 108, 35, 99, 37, 101, 41, 55, 49, 107]
  

• C₁₀H₁₄N₂O₅
  Fragment probability: 0.55
  Fragment mass: 199.20330000000004
  Fragment main chain atoms: [3, 28, 34, 48, 42, 38, 36]
  Fragment all atoms: [3, 63, 64, 65, 28, 96, 4, 66, 67, 68, 34, 98, 40, 52, 46, 48, 42, 54, 38, 102, 56, 36, 100, 35, 99, 37, 101, 49, 107, 50, 108]
  

• C₁₁H₁₄N₃O₇
  Fragment probability: 0.56
  Fragment mass: 257.23930000000007
  Fragment main chain atoms: [3, 28, 34, 48, 42, 38, 36, 35, 37]
  Fragment all atoms: [3, 63, 64, 65, 28, 96, 4, 66, 67, 68, 34, 98, 40, 52, 46, 48, 42, 54, 38, 102, 56, 36, 100, 50, 108, 35, 99, 49, 107, 37, 101, 41, 53, 47, 55]
  

• C₆H₆N₁O₅
  Fragment probability: 0.62
  Fragment mass: 113.0912
  Fragment main chain atoms: [35, 36, 38]
  Fragment all atoms: [35, 99, 37, 101, 41, 55, 49, 107, 36, 100, 50, 108, 38, 102, 42, 54, 48, 56]
  

• C₄H₅N₁O₄
  Fragment probability: 0.86
  Fragment mass: 113.0912
  Fragment main chain atoms: [36, 35, 37]
  Fragment all atoms: [36, 100, 50, 108, 35, 99, 49, 107, 37, 101, 41, 53, 47, 55]
  

• C₅H₆N₁O₄
  Fragment probability: 0.64
  Fragment mass: 84.0732
  Fragment main chain atoms: [36, 38]
  Fragment all atoms: [36, 100, 35, 99, 37, 101, 49, 107, 50, 108, 38, 102, 42, 54, 48, 56]
  

• C₆H₆N₂O₆
  Fragment probability: 0.81
  Fragment mass: 142.10920000000002
  Fragment main chain atoms: [37, 35, 36, 38]
  Fragment all atoms: [37, 101, 41, 53, 47, 55, 35, 99, 49, 107, 36, 100, 50, 108, 38, 102, 42, 54, 48, 56]
  

• C₂H₁N₁O₂
  Fragment probability: 0.74
  Fragment mass: 71.0546
  Fragment main chain atoms: [38, 42]
  Fragment all atoms: [38, 102, 56, 42, 54, 48]
  

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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