(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 486
File name: alatis_output_compound.sdf
|
Formula: C29H35N1O2 Compound mass: 429.59229999999997 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.06
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 39.0558
Fragment main chain atoms: [1, 5]
Fragment all atoms: [1, 33, 34, 35, 5]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 486 | 5UC1 5UC3 2W8Y 3H52 4LTW 3QT0 1NHZ |
| HJ4 | 6DXK |
| 2S0 | 4OAR |
| AS0 | 2OVM 4A2J 2OVH |
| A2K | 4APU |
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.