(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MS9
File name: alatis_output_compound.sdf
|
Formula: C8Cl1H8N1O2 Compound mass: 185.60730000000007 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.97
- Compound probability: 0.33
List of identified carbohydrate fragments:
-
C2H3O2
Fragment probability: 0.97
Fragment mass: 55.0552
Fragment main chain atoms: [8, 12, 1]
Fragment all atoms: [8, 11, 12, 1, 13, 14, 15]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MS9 | 3MS9 |
| 4AA | 1YFW 6BVQ 1YFX 6BVS 6D61 |
| 174 | 3DLP 1T5D |
| 6AB | |
| BE2 | 1F8S 1E8N 6B35 6S07 3H78 1ZYK 6B34 1ZFP 1AN9 6ANN 4X5E 1C0I 4YI7 2YR6 2GVQ 2E4A 2JB3 4OWV 4X5D 6ANM 2HU8 5FJN 3T44 |
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.