(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 686
File name: alatis_output_compound.sdf
|
Formula: Br1C60H59N8O14 Compound mass: 1196.0573000000038 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.68
- Compound probability: 0.23
List of identified carbohydrate fragments:
-
C5H7N1O4
Fragment probability: 0.68
Fragment mass: 146.121
Fragment main chain atoms: [53, 21, 19, 49, 59]
Fragment all atoms: [53, 72, 73, 139, 21, 108, 109, 19, 105, 106, 49, 135, 64, 59, 80, 81, 142]
-
C9H12N2O5
Fragment probability: 0.55
Fragment mass: 202.16430000000003
Fragment main chain atoms: [58, 48, 63, 60, 64, 49, 59]
Fragment all atoms: [58, 78, 79, 141, 48, 134, 3, 88, 89, 1, 84, 85, 63, 60, 82, 64, 49, 135, 19, 105, 106, 21, 108, 109, 59, 80, 81, 142]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 686 | 4X3R |
| B4F | 4BX7 |
| FLG | 1OCB |
| FL1 | 2F14 |
| F5M | 3M2J |
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.