(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 904
File name: alatis_output_compound.sdf
|
Formula: C24F2H22N6O3S1 Compound mass: 512.5308 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.29
- Compound probability: 0.11
List of identified carbohydrate fragments:
-
C3H8N1
Fragment probability: 0.29
Fragment mass: 58.102
Fragment main chain atoms: [1, 3, 32, 2]
Fragment all atoms: [1, 37, 38, 39, 3, 43, 44, 32, 2, 40, 41, 42]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 904 | 4XV1 |
| 325 | 4FK3 3C4D |
| 032 | 5HES 4RZV 3OG7 |
| 6NB | 5JSM |
| 6N9 | 5JRQ |
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.