(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: R2T
File name: alatis_output_compound.sdf
|
Formula: C5H10N2O5 Compound mass: 178.14290000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.83
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C3H4N1O3
Fragment probability: 0.83
Fragment mass: 117.10300000000001
Fragment main chain atoms: [5, 1, 2]
Fragment all atoms: [5, 11, 12, 22, 1, 13, 6, 2, 14, 8, 20]
-
C5H6N2O5
Fragment probability: 0.80
Fragment mass: 145.1131
Fragment main chain atoms: [5, 1, 2, 3]
Fragment all atoms: [5, 11, 12, 22, 1, 13, 6, 2, 14, 8, 20, 3, 15, 4, 10, 7, 9, 21]
-
C5H5N2O3
Fragment probability: 0.46
Fragment mass: 83.0884
Fragment main chain atoms: [2, 3]
Fragment all atoms: [2, 14, 1, 13, 5, 6, 8, 20, 3, 15, 4, 10, 7, 9, 21]
-
C2H2N1O2
Fragment probability: 0.76
Fragment mass: 71.0546
Fragment main chain atoms: [3, 4]
Fragment all atoms: [3, 15, 9, 21, 4, 10, 7]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| R2T | 4MQ9 4OIR 4OIQ 4OIN 4OIP |
| GHG | 1RU9 1RUL 1RUA |
| DGN | 5I1N 6BE7 6BEN 2R3C 5GOI 5X3O 5JBV 5GOD 5JBY 6BEO 4GLU 5HHD 5GOJ 5GO7 5XPK 6O4M 5GOH 1BFW 5I1S 5GOG 2R5D 3TJW 5I1O 2JX4 6BEW 5J8P 3GO0 5GOC 3TRY 4OIK 4GLS 5GOB 5GO8 6KZF 5I1P 3L35 6CNU 4OIJ 3L36 5I5A 5XDP 5GOK 1YJ1 1ZEA 2LDJ 5N8T 5X3M 2Q33 3TRV 1B74 2R5B 1EPR 3L37 5I5B 2Q3I 2W76 2FCM |
| GLN_LFOH | |
| GLN_LEO2H |
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:
- The custom source code, developed using Python3 in the Linux environment. This work is copyrighted under the terms of GPL, and the results are released under CC0 1.0 Universal of the Open Science Framework. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when CTPIC publications are cited.
- The NetwrokX library is used in the CTPIC source codes.
- The Open Babel software package is used in the CTPIC source codes.