(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 8EX
File name: alatis_output_compound.sdf
|
Formula: C8H15N1O12S2 Compound mass: 381.3336000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.65
List of identified carbohydrate fragments:
-
C8H13N1O6
Fragment probability: 1.00
Fragment mass: 219.19140000000002
Fragment main chain atoms: [6, 7, 4, 20, 8, 5, 3, 34, 1, 9, 10, 11, 31, 35, 33, 12, 36]
Fragment all atoms: [6, 7, 32, 21, 4, 29, 2, 27, 28, 19, 20, 8, 5, 30, 3, 34, 1, 24, 25, 26, 9, 10, 11, 31, 35, 33, 12, 36]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 8EX | 5XS8 |
| NGK | 1OFL 2BAT 1NN2 |
| ASG | 1DBO 1OFM 3C9E 4N8W 3H7D 1C4S 1RWF 1RWG 2C4S 4N79 4C4M 1HMW 5GX6 1HM2 1DQO 1RWH 1OFL 1HMU 1OJO |
| NGL | |
| NG6 | 1HMW 3ANK 1OJN 5GX7 1OJP |
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.