(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: E57
File name: alatis_output_compound.sdf
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Formula: C22Cl1H26N5O3 Compound mass: 443.9255000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.48
List of identified carbohydrate fragments:
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C4H9N1O1
Fragment probability: 0.50
Fragment mass: 88.1279
Fragment main chain atoms: [11, 17, 3, 1]
Fragment all atoms: [11, 47, 48, 29, 56, 17, 51, 26, 3, 38, 39, 1, 32, 33, 34]
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C6H6N1O2
Fragment probability: 0.38
Fragment mass: 110.11370000000001
Fragment main chain atoms: [12, 19, 27, 21]
Fragment all atoms: [12, 49, 50, 30, 57, 19, 52, 14, 5, 7, 41, 43, 27, 21, 31]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| E57 | 4FV6 |
| 390 | 6OPK 4QTE |
| E86 | 3I60 |
| Z48 | 3I5Z 3I4B |
| 4VJ | 5BVF |
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.