(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: CDC
File name: alatis_output_compound.sdf
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Formula: C14H26N4O11P2 Compound mass: 488.3229999999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.65
List of identified carbohydrate fragments:
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.12100000000004
Fragment main chain atoms: [28, 13, 12, 11, 9]
Fragment all atoms: [28, 13, 52, 17, 12, 51, 20, 56, 11, 50, 19, 55, 9, 49, 8, 47, 48, 27]
-
C3H6N1O3
Fragment probability: 0.86
Fragment mass: 260.0555
Fragment main chain atoms: [7, 26, 30, 29, 31, 27, 8]
Fragment all atoms: [7, 45, 46, 6, 43, 44, 18, 26, 30, 29, 31, 27, 8, 47, 48]
-
C3H7N1O1
Fragment probability: 0.50
Fragment mass: 117.16900000000001
Fragment main chain atoms: [7, 6, 18, 1]
Fragment all atoms: [7, 45, 46, 26, 6, 43, 44, 18, 1, 32, 33, 34]
-
C3H7N1O1
Fragment probability: 0.50
Fragment mass: 117.16900000000001
Fragment main chain atoms: [7, 6, 18, 2]
Fragment all atoms: [7, 45, 46, 26, 6, 43, 44, 18, 2, 35, 36, 37]
-
C3H7N1O1
Fragment probability: 0.50
Fragment mass: 117.16900000000001
Fragment main chain atoms: [7, 6, 18, 3]
Fragment all atoms: [7, 45, 46, 26, 6, 43, 44, 18, 3, 38, 39, 40]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| CDC | 4ZCS 1JYL 4MVC 4MVD 4BET 3HL4 |
| C2G | 1N1D 4Q7C 3L7K 3L7L |
| CDM | 1INI 2V2Z 1OJ4 1U40 3Q80 3PYE |
| SUD | 1U43 |
| CDP | 5CNS 1ORR 4O6N 4FKX 6SDK 1XJN 1FFU 2AZ3 6AUI 3ETM 2UZH 5ZRL 2CVU 2PO2 6IFD 3GPA 2VBU 3FC9 2V8P 5CX6 5BO6 3C3B 1U3L 3Q89 4C81 4WTK 1IV2 3EE3 6CVF 3S8C 1H7H 2VBT 3BOS 5JPT 4O86 5CST 4ZW4 1EYR 3IEW 1GX1 5ZDN 2VBV 2OYN 4K6P 5WCN 4J6W 2CMK 3S8B 3AKD 3TB9 2YK6 3C3C 4WTC 3AKC 4QGJ 1YQN 4TYY |
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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