(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 2BD
File name: alatis_output_compound.sdf
|
Formula: C14H19N4O8P1 Compound mass: 402.29569999999995 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.56
List of identified carbohydrate fragments:
-
C5H8N1O3
Fragment probability: 1.00
Fragment mass: 130.1216
Fragment main chain atoms: [3, 9, 10, 26, 11]
Fragment all atoms: [3, 31, 32, 9, 40, 20, 44, 10, 41, 5, 35, 36, 25, 26, 11, 42, 18]
-
C4H7N1O1
Fragment probability: 0.50
Fragment mass: 85.1042
Fragment main chain atoms: [4, 8, 2, 1]
Fragment all atoms: [4, 33, 34, 19, 43, 8, 39, 17, 2, 30, 1, 28, 29]
-
C3H5N1O1
Fragment probability: 0.50
Fragment mass: 85.1042
Fragment main chain atoms: [4, 8, 2]
Fragment all atoms: [4, 33, 34, 19, 43, 8, 39, 17, 2, 30]
-
C4H6N1
Fragment probability: 0.33
Fragment mass: 54.0704
Fragment main chain atoms: [1, 2]
Fragment all atoms: [1, 28, 29, 2, 30, 8, 39, 4, 33, 34, 17]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 2BD | 1U6N |
| I | |
| IMP | 6MXD 5UUW 1KKB 2C6Q 6D4S 6IJP 5K4X 5URQ 1IWE 2DVN 4HLV 5URR 5OU1 5UUV 1JR1 1P17 5UZC 5URS 4Q33 1Z6D 1FTQ 1CH8 6HGR 5K7X 4ZQP 4ZQN 5UZO 4IX2 2SKC 1GIN 1QK4 3E3O 1LRT 4MYX 1CE8 2BZN 4MY9 4Q32 5UQH 5UQG 5AHN 1B4D 5UWX 2QN9 1ABB 5OX0 4MZ1 4AF0 3S86 2PYU 4FO4 5UUZ 5UQF 4MY8 5OU2 5UZS 5O54 1KKF 4XTD 6DDH 5UZE 3KHJ 4MXS 3ZCR 4MY1 4RV8 2XSQ 4QJ1 3USB 1P19 1GIM 2J4E 4ZQO 4QM1 4QNE 5UXE 4IXH 5K1F 1KJX 3ZCS 1YFZ 6D4U 1G9S 4YI5 2XCV 2XCW 4YI3 5VSV 5UPV 6CFV 5OWZ 5KM0 3ZCT 6M9M 4MZ8 5KAM 1ZFJ 4FXS 4FF0 2SKE 5IPF 5K4Z 5UPY 4XTI 6F3U 1GFZ 5AHM 5I34 4MYA 5O50 2NTK 6D4V 6D4T 1MEH 2SKD 5OX3 6D4R 5OWY 6D4W 3ACD 2QN7 5UPU 6F3J 4Z4G 1ME9 5OX4 2PRJ 3G2H 6D4Q 4R7J 5J5R 1CIB 6J4T 5OU3 1GG8 |
| DI | |
| OIP |
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 Open Babel software package is used in the CTPIC source codes.