(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: SMC
File name: alatis_output_compound.sdf
|
Formula: C4H9N1O2S1 Compound mass: 135.18440000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.00
- Compound probability: 0.00
List of identified carbohydrate fragments:
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| CYM | |
| 060 | 4JNA |
| SMC | 1WPK 3M30 5A8W 1IR2 2VDH 5GJJ 1ZGW 1E6Y 2V63 6FZ6 1UWA 1UZH 1UW9 2V6A 2V67 2VDI 3M2R 1UZD 5HR7 2V68 2OB2 1MRO 1HBM 2V69 3M32 1HBN 3M1V 3M2V 5A8K 6F1F 3M2U 5A8R 1CZI 3HBO 1GK8 3POT 3HDK 1HBO 4ZYG 3HAU 5G0R 3HAW 1HBU 5A0Y 4PL1 1EH7 5HR6 6P78 1LFO 3RFA 1U8B |
| 1ME | |
| ECX | 3JW9 |
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.