(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: I76
File name: alatis_output_compound.sdf
|
Formula: C25Cl1H22N5O1 Compound mass: 443.9272 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.36
- Compound probability: 0.12
List of identified carbohydrate fragments:
-
C3H7N1
Fragment probability: 0.36
Fragment mass: 57.0941
Fragment main chain atoms: [1, 15, 2]
Fragment all atoms: [1, 33, 34, 35, 15, 52, 31, 2, 36, 37, 38]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| I76 | 4DGG 3V51 |
| BK5 | 3UQF 3SXF |
| BK4 | 3T3V |
| UWA | 4WG3 |
| PP2 | 4FEW 1QPE 3GEQ 3SXS 2ZV9 |
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.