(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: C96
File name: alatis_output_compound.sdf
|
Formula: C15H13N3O4S2 Compound mass: 363.4109 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.08
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 67.0659
Fragment main chain atoms: [1, 8]
Fragment all atoms: [1, 25, 26, 27, 8]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| C96 | 2UZN |
| C85 | 2UZD |
| C75 | 2UZB |
| C94 | 2UZL |
| C62 | 2UZO |
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.