(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: AO9
File name: alatis_output_compound.sdf
|
Formula: C15H16N6O5S1 Compound mass: 392.3890999999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.37
List of identified carbohydrate fragments:
-
C5H8N2O3
Fragment probability: 1.00
Fragment mass: 145.1362
Fragment main chain atoms: [11, 10, 8, 26, 13]
Fragment all atoms: [11, 37, 23, 43, 10, 36, 22, 42, 8, 35, 6, 33, 34, 17, 26, 13, 38, 21]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| AO9 | 3Q8H |
| 6CX | 5ISB |
| 829 | 3KE1 |
| NVG | 2V2Q |
| V12 | 2V2V |
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.