(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 9NM
File name: alatis_output_compound.sdf
|
Formula: C22F1H29N2O2 Compound mass: 372.47510000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.29
- Compound probability: 0.19
List of identified carbohydrate fragments:
-
C3H2N1O1
Fragment probability: 0.29
Fragment mass: 66.05799999999999
Fragment main chain atoms: [13, 16, 21]
Fragment all atoms: [13, 50, 16, 53, 21, 26, 25]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 9NM | 5Q1G |
| 4D1 | 4YI5 |
| DGB | 2GVJ 2G97 4O1B 4O1D |
| HVM | 6E68 |
| Y13 | 2EW6 |
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.