(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 469
File name: alatis_output_compound.sdf
|
Formula: C27Cl1F1H30N4O3 Compound mass: 513.0023 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.11
List of identified carbohydrate fragments:
-
C2H3N1O1
Fragment probability: 0.50
Fragment mass: 98.103
Fragment main chain atoms: [4, 30, 27]
Fragment all atoms: [4, 46, 47, 48, 30, 27, 36]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 469 | 3HUB 3ZSH |
| JYS | 6MUG 6MU8 |
| 07G | 3TU1 |
| B5K | 5OAI |
| 83G | 6MTJ 5U7M |
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.