(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 4M9
File name: alatis_output_compound.sdf
|
Formula: C18H17N5O3 Compound mass: 351.3586 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 |
| 4M9 | 4ZFS 4ZBL |
| QFG | 3VK1 3VIC |
| CRF | 6QQB 6QQ9 2YDZ 6QQA 5DRF 6GEZ 5DQM 4RYW 2WSO 6QQ8 3LA1 4RTC 1OXD 5J2O 3GEX 4RYS 3I19 5DRG 6GEL 4AS8 5T3I 4H48 5DQB 2Q57 2WSN 4H47 1OXE 1CV7 |
| NYC | 1OXE 2Q57 1OXD |
| CRQ | 5EXU 2WHT 2C9I 4B30 1GGX 4PPK 2P4M 2C9J 6CIU 5EJU 2IB5 2H8Q 1ZGO 3WCK 3GB3 4DXI 1ZGP 4ZB1 4JC2 2VAE 4PPL 4TZG 2WHU 2WHS 1G7K 2WIQ 4TZA 5EB6 3ADF 1MOU 3CGL 2WIS 5EB7 5Y00 3GL4 5EBJ 3IR8 1MOV 5Y01 3A8S 2VAD 2ARL |
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
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- The Open Babel software package is used in the CTPIC source codes.