(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BUR
File name: alatis_output_compound.sdf
|
Formula: C23F3H22N3O3 Compound mass: 445.4334 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.06
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 69.1246
Fragment main chain atoms: [3, 22]
Fragment all atoms: [3, 39, 40, 41, 22]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BUR | 4XNV |
| KIN | 2HZN |
| AK8 | 3EFW |
| LQ5 | 5A14 |
| LJE | 3O50 |
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.