(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 526
File name: alatis_output_compound.sdf
|
Formula: C28F1H37N2O6S1 Compound mass: 548.6650999999979 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: 70.1325
Fragment main chain atoms: [3, 28]
Fragment all atoms: [3, 45, 46, 47, 28]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 23L | 4MC9 |
| 525 | 4MC2 |
| 526 | 4MC1 |
| 9Y9 | 3TH9 |
| 478 | 3NU3 4J5J 3NU9 4RVJ 1T7J 3NU4 3S45 3OXV 3NUJ 3SM2 3EKV 1HPV 5KR0 3EM3 3EKP 3NU6 3NU5 4JEC 3NUO 5T8H 3S43 |
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.