(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 481
File name: alatis_output_compound.sdf
|
Formula: C35H37N7O2 Compound mass: 587.712499999998 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.05
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 69.1246
Fragment main chain atoms: [3, 35]
Fragment all atoms: [3, 51, 52, 53, 35]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 481 | 4OT5 |
| 2V1 | 4OT6 |
| BNB | 6EP9 |
| 746 | 4Y95 4Y93 3OCS |
| 50J | 5C27 |
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
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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.