(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 208
File name: alatis_output_compound.sdf
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Formula: C24Cl1H23N2O4 Compound mass: 438.9025 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.62
- Compound probability: 0.29
List of identified carbohydrate fragments:
-
C6H9O3
Fragment probability: 0.62
Fragment mass: 117.12279999999998
Fragment main chain atoms: [3, 30, 22, 24]
Fragment all atoms: [3, 38, 39, 1, 32, 33, 34, 30, 22, 53, 13, 49, 50, 16, 24, 28, 29, 54]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 208 | 2GTK |
| L92 | 2Q8S |
| UNT | 3IA6 |
| FRL | 1WXZ |
| 570 | 1FM9 1RDT |
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.