(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: RE9
File name: alatis_output_compound.sdf
|
Formula: C20H28O2 Compound mass: 300.434 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.95
- Compound probability: 0.27
List of identified carbohydrate fragments:
-
C2H2O2
Fragment probability: 0.95
Fragment mass: 70.0467
Fragment main chain atoms: [18, 12]
Fragment all atoms: [18, 21, 22, 50, 12, 47]
-
C2H3
Fragment probability: 0.38
Fragment mass: 53.0823
Fragment main chain atoms: [1, 14]
Fragment all atoms: [1, 23, 24, 25, 14]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| RE9 | 1CBQ |
| 3T2 | 4RME |
| 3SW | 4RMD |
| 3KV | 4TNS |
| REA | 1CBS 2NNH 3FC6 3DZU 4NQA 3A9E 1FM6 1XDK 1EPB 1XLS 4DM8 3UVV 1N4H 4TNS 2VE3 1CBR 3OAP 1RLB 2ACL 3LBD 1XIU 3DZY 1TYR 1G5Y 3E00 1FEM 1K74 6EU9 5FHZ 2LBD 1FM9 1FBY 2G78 3FAL 2FR3 3CWK 5UAN 1GX9 |
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.