(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 8FB
File name: alatis_output_compound.sdf
|
Formula: C17H29N3O6S1 Compound mass: 403.4925 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.58
- Compound probability: 0.37
List of identified carbohydrate fragments:
-
C6H9N1O3
Fragment probability: 0.58
Fragment mass: 131.1295
Fragment main chain atoms: [16, 11, 8, 2]
Fragment all atoms: [16, 23, 24, 55, 11, 48, 12, 49, 7, 44, 19, 8, 45, 21, 54, 2, 31, 32, 33]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 8FB | 5N0H |
| E0Y | 6BOI |
| GTY | 1U88 |
| 0HH | 12GS |
| BOB | 3IK9 3IK7 |
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
Disclaimer:
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- The NetwrokX library is used in the CTPIC source codes.
- The Open Babel software package is used in the CTPIC source codes.