(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 304
File name: alatis_output_compound.sdf
|
Formula: C17H22N4O2S1 Compound mass: 346.4463 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.17
List of identified carbohydrate fragments:
-
C2H3N1O1
Fragment probability: 0.50
Fragment mass: 54.0704
Fragment main chain atoms: [4, 18, 15]
Fragment all atoms: [4, 34, 35, 36, 18, 15, 22]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 304 | 3BX5 |
| 91E | 5NK0 |
| 90K | 5NK5 |
| 8ZH | 5NJZ |
| 92Q | 5NK3 |
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 Open Babel software package is used in the CTPIC source codes.