(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: G29
File name: alatis_output_compound.sdf
|
Formula: C23H28O3 Compound mass: 352.46549999999996 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.19
List of identified carbohydrate fragments:
-
C2H2O1
Fragment probability: 0.50
Fragment mass: 54.0473
Fragment main chain atoms: [12, 5]
Fragment all atoms: [12, 46, 47, 26, 5]
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C2H3
Fragment probability: 0.38
Fragment mass: 39.0558
Fragment main chain atoms: [1, 4]
Fragment all atoms: [1, 27, 28, 29, 4]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| G29 | 4GL5 |
| 0XJ | 4GL7 |
| FUA | 4V8U 4QS0 5JMN 1Q23 4V9M 4V5N 4V7B 4W29 2WRI 4QS2 4V9L 2VUF 6Q4P 4KDG 6Q4N 2XUY 4V5M 4V5F 4KDA 4B8F 2XSY 4KDJ 4B8H 2WRK 6Q4O 3J5N 4KD8 1QCA |
| JH3 | 2RQF 5V13 |
| JH2 | 3AOS |
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.