(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 3ZA
File name: alatis_output_compound.sdf
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Formula: C9H16N2O6 Compound mass: 248.23250000000016 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.60
- Compound probability: 0.94
List of identified carbohydrate fragments:
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C7H10N1O4
Fragment probability: 0.60
Fragment mass: 160.1475
Fragment main chain atoms: [8, 5, 4, 6, 9]
Fragment all atoms: [8, 13, 14, 31, 5, 27, 2, 21, 22, 3, 23, 24, 4, 25, 26, 6, 28, 10, 9, 15, 16, 32]
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C8H12N1O3
Fragment probability: 0.53
Fragment mass: 188.18069999999997
Fragment main chain atoms: [8, 5, 2, 3, 7, 11, 1]
Fragment all atoms: [8, 13, 14, 31, 5, 27, 4, 25, 26, 6, 28, 2, 21, 22, 3, 23, 24, 7, 12, 11, 1, 18, 19, 20]
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C4H7N1O1
Fragment probability: 0.50
Fragment mass: 86.0923
Fragment main chain atoms: [1, 11, 7]
Fragment all atoms: [1, 18, 19, 20, 11, 7, 3, 23, 24, 2, 21, 22, 12]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 3ZA | 4IGR 4IGT |
| 2QD | 4NWD |
| 6A0 | 5ICN |
| FH7 | 2W77 2W78 2W6T |
| FHO | 1XKH 2W16 2IAH 2W77 2W76 2W6T 2W78 |
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.