(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 19J
File name: alatis_output_compound.sdf
|
Formula: C11H11N7O5 Compound mass: 321.2485 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.54
- Compound probability: 0.48
List of identified carbohydrate fragments:
-
C5H5N2O4
Fragment probability: 0.54
Fragment mass: 169.1378
Fragment main chain atoms: [6, 3, 13, 5, 2, 15, 9]
Fragment all atoms: [6, 20, 21, 34, 3, 27, 28, 13, 5, 19, 2, 25, 26, 15, 9, 22]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 19J | 4HV7 |
| RS8 | 4HUO |
| 1MX | 4MX1 |
| 19M | 4HUP |
| 5MX | 4MX5 |
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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- The NetwrokX library is used in the CTPIC source codes.
- The Open Babel software package is used in the CTPIC source codes.