(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 67B
File name: alatis_output_compound.sdf
|
Formula: C17H17N3O2 Compound mass: 295.3351 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.18
List of identified carbohydrate fragments:
-
C2H3N1O1
Fragment probability: 0.50
Fragment mass: 82.1036
Fragment main chain atoms: [2, 19, 16]
Fragment all atoms: [2, 26, 27, 28, 19, 16, 21]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 67B | 5I29 5I7X 5I80 |
| 67C | 5I1Q 6BQA |
| 69G | 5I7Y 6BQD 5I88 |
| G9Y | 6DF4 |
| 5TU | 5F25 |
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.