(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: EDT
File name: alatis_output_compound.sdf
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Formula: C10H16N2O8 Compound mass: 292.24200000000013 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.87
- Compound probability: 1.00
List of identified carbohydrate fragments:
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C4H6N1O4
Fragment probability: 0.87
Fragment mass: 160.1277
Fragment main chain atoms: [7, 3, 11, 4, 8]
Fragment all atoms: [7, 14, 13, 33, 3, 25, 26, 11, 4, 27, 28, 8, 15, 16, 34]
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C6H10N2O4
Fragment probability: 0.64
Fragment mass: 230.22060000000005
Fragment main chain atoms: [7, 3, 11, 1, 2, 12, 5, 9]
Fragment all atoms: [7, 14, 13, 33, 3, 25, 26, 11, 1, 21, 22, 2, 23, 24, 12, 5, 29, 30, 9, 17, 18, 35]
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C6H10N2O4
Fragment probability: 0.64
Fragment mass: 230.22060000000005
Fragment main chain atoms: [7, 3, 11, 1, 2, 12, 6, 10]
Fragment all atoms: [7, 14, 13, 33, 3, 25, 26, 11, 1, 21, 22, 2, 23, 24, 12, 6, 31, 32, 10, 19, 20, 36]
-
C6H10N2O4
Fragment probability: 0.64
Fragment mass: 230.22060000000005
Fragment main chain atoms: [8, 4, 11, 1, 2, 12, 5, 9]
Fragment all atoms: [8, 15, 16, 34, 4, 27, 28, 11, 1, 21, 22, 2, 23, 24, 12, 5, 29, 30, 9, 17, 18, 35]
-
C6H10N2O4
Fragment probability: 0.64
Fragment mass: 230.22060000000005
Fragment main chain atoms: [8, 4, 11, 1, 2, 12, 6, 10]
Fragment all atoms: [8, 15, 16, 34, 4, 27, 28, 11, 1, 21, 22, 2, 23, 24, 12, 6, 31, 32, 10, 19, 20, 36]
-
C4H6N1O4
Fragment probability: 0.87
Fragment mass: 160.1277
Fragment main chain atoms: [9, 5, 12, 6, 10]
Fragment all atoms: [9, 17, 18, 35, 5, 29, 30, 12, 6, 31, 32, 10, 19, 20, 36]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| EDT | 5MWU 3T8N 5UWC 5N0N 1ZLQ 5L8D 3L7M 3WFA 3RNJ 2AXN 6BTX 4OES 5DSG 5UIG 5JHD 5FX3 3L7K 6UXE 6EID 1NNF |
| MHA | 6AJH 6AJF 5HXU 5WJH 4GZ7 5HXZ 5HWE 6AJJ 6D0N 6D0K 6AJG 6AJI 5A8E 5SW1 1IX1 6D0J 5SVK 4BVN |
| NTA | 3UFK 1NFT 5X5P 1GVC 4H0W |
| DO3 | 5OER 6RQ7 1H87 5NPL 2QMI 4TWS 5C6I 4X8I 5C6L 5C6J 4N5R |
| BCN | 2R4J 5ELE 5DOG 5FP3 6AE8 6HMY 4HT3 6HMW 6HJD 6EN6 1QUS 4RG3 5ELC 4HPX 2JC5 3SBI 4Q6D 5ELF 5TIW 4LHC 4AZI 6GX9 3KE7 6G6T 6DXU 5LLH 1LTM 1V0J 4B7U 3SAX 5ELB 5OGO 2OV5 4QIY 2A81 4Q07 3THE 4Q08 2YDN 4OYN 4QJM 4YKH 5DRS 5N5G 2Y42 5C7G 3SBH 4H2E 5T45 6HNV 3M2N 2V8G 4HN4 4OQQ 5L1R 5L73 6QL1 1KI0 5DOH 6GPL 3HWR 3S8X 6G96 3GQE 5OHH 4PZH 3SAP 2R6S 2V8H 5T91 3VRH 5LLE 6HQ8 6QL2 6RS9 3U69 3S9T 3H7Q 5LL4 6HQ6 5CGQ 2X7W 4WW6 4Q06 3GIA 6RB7 5WHW 5LLG 1KMI 4HPJ 1QDR 4Q6E |
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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