(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MH8
File name: alatis_output_compound.sdf
|
Formula: C8H15N1O2 Compound mass: 157.20960000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.93
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C5H8N1O2
Fragment probability: 0.55
Fragment mass: 86.08900000000001
Fragment main chain atoms: [7, 8, 2]
Fragment all atoms: [7, 10, 11, 26, 8, 6, 22, 23, 5, 20, 21, 9, 2, 14, 15, 16]
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C2H1O2
Fragment probability: 0.93
Fragment mass: 86.08900000000001
Fragment main chain atoms: [7, 8]
Fragment all atoms: [7, 10, 11, 26, 8]
-
C4H7
Fragment probability: 0.44
Fragment mass: 41.0716
Fragment main chain atoms: [1, 3]
Fragment all atoms: [1, 12, 13, 3, 17, 4, 18, 19, 5, 20, 21]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MH8 | 5AGW 5DXG 5AGX |
| 1X0 | |
| 2NP | 1F06 |
| NLE | 2N7T 2RMD 2JND 2RME 2RMI 2K9E 2RM9 3IAW 6QAN 2JT9 5MHM 1HD9 4ZZJ 3I2L 2WUH 1S1O 1R9V 3NXN 3NXE 6FJ3 2JX4 2J9J 6QBJ 3IA9 4MZK 4Y84 5YPU 5C3F 6Q5N 6CGW 1R1L 3HLO 1HTH 5US3 3GI0 1S4A 1CFN 2F4K 6D3O 5JIY 3U1I 1Z3M 2M5B 2N7N 4Y8G 6NJ9 2GYP 2O40 4KTY 2M9P 1Z3L 3NWQ 3DCK 3HBO 3G3P 3HZC 3FSM 6NQA 3NYG 3KA2 2JE4 5T0M 2J9K 2M9Q 5W89 6H9O 3JWB 6CHC 1EOL 3DCR 4E83 3HAU 5BOQ 5C3G 2Z2T 2N7O 3NWX 1JB6 1FGL 5M3Z 4OKF 4GZF 5TEG 4HU5 5E8P 3HAW 1D5E 4MZJ 6MON 5JK8 4HU6 2RLN 4GYE 3HDK 4O37 1F3R 3WNH 1YTJ 5W8F 1B7H 5VBL 1MMT 2FP7 6CEN 1WY3 4Y1D 1WY4 4FVT |
| HLX | 4JJE 4JJ7 4JJ8 |
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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