(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 9DT
File name: alatis_output_compound.sdf
|
Formula: C10F1H12N1O2 Compound mass: 197.2057000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.93
- Compound probability: 0.57
List of identified carbohydrate fragments:
-
C5H6N1O2
Fragment probability: 0.45
Fragment mass: 86.08900000000001
Fragment main chain atoms: [9, 10, 1]
Fragment all atoms: [9, 14, 13, 26, 10, 6, 22, 23, 7, 12, 1, 15, 16, 17]
-
C2H1O2
Fragment probability: 0.93
Fragment mass: 86.08900000000001
Fragment main chain atoms: [9, 10]
Fragment all atoms: [9, 14, 13, 26, 10]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 9DT | 5NX2 |
| PFF | 1ZNT 5BMM 3F3C 1OL2 2UUE 2X1N 2MUZ 2WHB 4OFB 4JQG 1OL1 3D39 2C5V |
| PF5 | 2JM0 6CL0 6DAT 3TJW 4S3G 4RV3 6CL2 6DA1 3TRV |
| WFP | 6NAH 3KTK 4U0G 6BBA 6PMD 6PKA 3KTJ |
| FY2 | 5CI1 |
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 NetwrokX library is used in the CTPIC source codes.
- The Open Babel software package is used in the CTPIC source codes.