(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 461
File name: alatis_output_compound.sdf
|
Formula: C20Cl1F1H23N3O3S2 Compound mass: 471.9954000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.35
- Compound probability: 0.23
List of identified carbohydrate fragments:
-
C6H9N1
Fragment probability: 0.35
Fragment mass: 98.1459
Fragment main chain atoms: [1, 13, 24, 3]
Fragment all atoms: [1, 31, 32, 33, 13, 51, 14, 4, 12, 40, 50, 24, 3, 37, 38, 39]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 461 | 2WYG |
| 898 | 2WYJ |
| 48U | 4Y6D |
| 4O5 | 4ZHA |
| 895 | 2UWL 2JH5 |
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.