(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: ZBA
File name: alatis_output_compound.sdf
|
Formula: C24H32O9 Compound mass: 464.50419999999986 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.85
List of identified carbohydrate fragments:
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C14H16O5
Fragment probability: 1.00
Fragment mass: 239.24390000000005
Fragment main chain atoms: [23, 22, 24, 21, 33, 17]
Fragment all atoms: [23, 9, 10, 54, 55, 16, 60, 56, 57, 29, 22, 6, 20, 48, 49, 50, 63, 19, 62, 31, 24, 11, 58, 59, 30, 21, 64, 28, 65, 33, 17, 61, 8, 53, 13]
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C11H14O4
Fragment probability: 1.00
Fragment mass: 169.1543
Fragment main chain atoms: [19, 20, 22, 24, 21]
Fragment all atoms: [19, 62, 28, 65, 20, 63, 31, 22, 6, 23, 48, 49, 50, 9, 17, 10, 54, 55, 61, 56, 57, 24, 11, 58, 59, 30, 21, 64, 33]
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C7H8O2
Fragment probability: 0.43
Fragment mass: 69.0817
Fragment main chain atoms: [10, 29, 14]
Fragment all atoms: [10, 56, 57, 23, 9, 17, 22, 54, 55, 61, 29, 14, 4, 42, 43, 44, 25]
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C3H2O2
Fragment probability: 0.50
Fragment mass: 99.1076
Fragment main chain atoms: [18, 7, 12]
Fragment all atoms: [18, 32, 27, 7, 51, 52, 12]
-
C2H3
Fragment probability: 0.38
Fragment mass: 55.098099999999995
Fragment main chain atoms: [2, 12]
Fragment all atoms: [2, 36, 37, 38, 12]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| ZBA | 4UJX 2RKV 2ZBA 4UJV |
| FP0 | 3FP0 |
| 3L2 | 4ULS 4ULQ |
| 9TN | 2YFY |
| TG1 | 5A3S 3AR5 3AR3 5A3Q 1IWO 3AR8 1WPG 3AR7 4UU1 2C8L 2C8K 3AR6 4UU0 3N5K 2AGV 1XP5 5XA9 5ZMV 2EAT 5XAB 5XAA 3AR4 5ZMW 3AR9 2EAR 2DQS 2ZBF 2C88 2ZBG |
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.