(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 516
File name: alatis_output_compound.sdf
|
Formula: C29H36N4O2S1 Compound mass: 504.68530000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.45
- Compound probability: 0.19
List of identified carbohydrate fragments:
-
C4H7N2O1
Fragment probability: 0.45
Fragment mass: 86.11210000000001
Fragment main chain atoms: [1, 19, 30, 2]
Fragment all atoms: [1, 37, 38, 39, 19, 67, 27, 34, 32, 30, 2, 40, 41, 42]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 516 | 3GT9 |
| 851 | 3GTA |
| 3WD | 4X1I |
| GFQ | 6HO4 |
| 34P | 2FEQ |
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.