(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: I93
File name: alatis_output_compound.sdf
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Formula: C11Cl1F1H8O4 Compound mass: 258.6299000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.94
- Compound probability: 0.47
List of identified carbohydrate fragments:
-
C4H3O4
Fragment probability: 0.94
Fragment mass: 111.0754
Fragment main chain atoms: [11, 8, 4, 7]
Fragment all atoms: [11, 16, 17, 25, 8, 15, 4, 23, 24, 7, 14]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| I93 | 3SB0 |
| GXD | 6DL9 |
| GXG | 6DKO |
| XI7 | 2XI7 4E5G 4AWF 6QW5 3S9I 5LTN |
| MJF | 4AW0 |
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.