(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: PRT
File name: alatis_output_compound.sdf
|
Formula: C15H25N5O20P4 Compound mass: 719.2746999999985 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.45
List of identified carbohydrate fragments:
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.12100000000004
Fragment main chain atoms: [37, 14, 10, 8, 5]
Fragment all atoms: [37, 14, 57, 19, 10, 55, 23, 62, 8, 53, 21, 60, 5, 51, 1, 45, 46, 35]
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [11, 9, 6, 38, 15]
Fragment all atoms: [11, 56, 24, 63, 9, 54, 22, 61, 6, 52, 2, 47, 48, 36, 38, 15, 58, 20]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| PRT | 6FU7 6FCW 5UBG 1Q1K |
| CXR | 3ZWM 2O3R 2O3S 2O3Q |
| CVR | 3U4I |
| MAD | 1OB5 1OB2 1H3E |
| 1MA | 4TNA 1TN2 3CCJ 6MTD 1YIT 4V9F 4V68 4V42 5ZEG 3CCM 1TTT 1TN1 4WCQ 3CCL 1JGQ 1VQ5 1FIR 1VQ8 1VQ4 5ZEM 6EK0 5M1J 6GSM 4HUB 2DLC 1YFG 3CCU 1SZ1 1OB2 1YIJ 6FYX 3CCV 3FIC 486D 1VQN 1H3E 3I55 2Z9Q 4WCR 3CME 3CCE 1ML5 4WCP 1FCW 3CCR 6MTC 3CCS 3CC7 6MTE 1F7V 6FYY 4WCS 1VQP 1C2W 5CCX 3CC4 5ZEI 3JAQ 1EHZ 1VQ7 1TRA 1VQM 3CC2 1OB5 1JGP 1VQ6 2OTJ 1YJ9 1GIX 5ZEJ 3G71 1F7U 1VQO 1VQL 1YJW 4CXG 2QEX 4CXH 3G6E 1S72 1EVV 6QZP 1JGO 4V7H 4TRA 6MTB 6SGC 3G4S 3CMA 1VQ9 1YJN 3I56 3DEG 1YHQ 1YI2 2OTL 3JYV 6TNA 3CD6 3CCQ 1MJ1 1VQK |
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.