(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: UDC
File name: alatis_output_compound.sdf
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Formula: C13H23N1O10 Compound mass: 353.32150000000007 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 1.00
List of identified carbohydrate fragments:
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C8H14N1O6
Fragment probability: 1.00
Fragment mass: 220.19930000000002
Fragment main chain atoms: [10, 9, 6, 23, 11, 8, 5, 41, 1, 14, 17, 38, 19, 45, 40, 20, 46]
Fragment all atoms: [10, 39, 24, 9, 6, 35, 3, 31, 32, 15, 42, 23, 11, 8, 37, 5, 41, 1, 25, 26, 27, 14, 17, 38, 19, 45, 40, 20, 46]
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C5H9O5
Fragment probability: 0.99
Fragment mass: 133.12220000000002
Fragment main chain atoms: [4, 7, 13, 12]
Fragment all atoms: [4, 33, 34, 16, 43, 7, 36, 18, 44, 13, 2, 28, 29, 30, 24, 12, 21, 22, 47]
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C5H8O4
Fragment probability: 0.80
Fragment mass: 102.08840000000002
Fragment main chain atoms: [12, 13, 2]
Fragment all atoms: [12, 21, 22, 47, 13, 7, 36, 4, 33, 34, 18, 44, 24, 2, 28, 29, 30]
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C3H4O3
Fragment probability: 0.97
Fragment mass: 102.08840000000002
Fragment main chain atoms: [12, 13]
Fragment all atoms: [12, 21, 22, 47, 13, 2, 28, 29, 30, 24]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| UDC | 2Z2C |
| MUB | 1WCO 4GYJ 4WKM 4GYK 148L 4CVM 4II9 4KNL 4OXD 4CVK |
| AMU | 2MTZ 2AIZ 3OLK 4HJV 3CYQ 9LYZ 4EBS 4PI8 6I09 4BPA 2APH 4CFP 6FCR 4PI7 3T4I 2J8G 1D0K 5E0B 6I0A 6FCU 6I0N 6FCS 4H0Z 4P0G 1TWQ |
| 49S | 4Y9V |
| DJE | 6FI2 |
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.