(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: PDM
File name: alatis_output_compound.sdf
|
Formula: C14H16N2O5 Compound mass: 292.2866000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.72
- Compound probability: 0.38
List of identified carbohydrate fragments:
-
C4H7N1O3
Fragment probability: 0.72
Fragment mass: 103.09629999999999
Fragment main chain atoms: [11, 5, 8, 14]
Fragment all atoms: [11, 34, 17, 36, 15, 5, 26, 27, 8, 32, 33, 14, 20, 21, 37]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| PDM | 1L2O 1KWO |
| 2T3 | |
| 3GV | 3GVB |
| 20N | 4LVB |
| G30 | 3G30 |
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.