Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)

Home
Process a structure file

Publication files:

Formula: C₁₂H₁₉N₄O₈P₁
Compound mass: 378.27430000000004
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₆H₈N₂O₄
Fragment probability: 1.00
Fragment mass: 170.1457
Fragment main chain atoms: [7, 8, 12, 23, 10]
Fragment all atoms: [7, 37, 24, 8, 38, 17, 42, 12, 5, 4, 35, 36, 22, 33, 34, 15, 23, 10, 39, 16]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
NCU	4U6K
NTT	4U6K
5MC	4DUY 6BOH 6N9E 4YBB 6ND6 6CAE 4KVB 4QCS 5J4C 6N9F 6U48 4JI1 5HCR 5LZF 4RBH 4LF4 6CFJ 2QNH 1FCW 6FYX 5JC9 1TTT 4Z3Q 5J5B 5UQ7 5V8I 5WNQ 5DOX 6B4V 4Z3S 4W2F 5IQR 1YFG 6FKR 5WE6 1OB2 3JYV 5W4K 3J0U 5LZA 5L3P 6CAQ 4Z3R 4ZER 5FDV 5WNP 4V42 6MTC 6HRM 6CZR 5NO4 1JGP 6ORL 6OF1 6QNQ 6OSK 5MDY 5WFS 6CFK 6QZP 4QCO 4LF8 4NXN 4X62 5NP6 4DV2 5DFE 4DR1 6BOK 5J3C 5CZP 5ME0 1GIX 5J7L 5F8K 5DOY 6UO1 5WIT 4DR4 5J30 5VP2 6O97 6ND5 1LUU 5T5H 5J4D 1FIR 4JNP 5HD1 5M1J 1IL2 4RB5 5WE4 5FDU 5J91 4Y4O 4JI0 3J37 5WIS 4V6V 4Y4P 1SZ1 4DV4 4X65 4JI8 4NXM 3FIC 4JI3 4LF7 4LF6 6A6J 5WDT 3J14 5HAU 4V6N 1MJ1 4JI5 6OUO 6CFL 5KCS 1LUX 4Z8C 5MDV 4DV3 2OM7 6EK0 4DR7 4LF9 5IT8 5UQ8 4X64 6QNR 4RBF 3IZW 6Q9A 4DV5 5LZE 4DR3 5LZB 4DV6 4DV1 6NDK 6MTD 5AFI 6SGC 2OW8 1EHZ 4JI7 4TNA 4V6R 6MTE 6Q97 3IZU 5J8A 6OST 5WNR 5J4B 4JI6 4V6Q 4JI2 4W2I 5J88 4DUZ 4RB9 4DV0 4LFC 4LFA 5BR8 5LZD 1JGQ 1F7U 1VY5 3IZV 5WFK 4V4J 4QCW 3IZT 6C4I 5HCP 1C2W 3J0Z 1VTQ 3J9Y 5ME1 4V7H 6ORE 6CAO 6A6L 1F7V 6OM7 486D 4RBB 3J10 6CAP 4V6S 4W2G 5LZC 4X66 4V6O 5WF0 6CAR 4V68 4WQY 3J0V 4LF5 4RBD 6Q98 5U4I 5WNV 4TRA 4CXH 1ASZ 1ASY 6CAS 5WNU 5NO2 1OB5 3TRA 5KCR 4DV7 1VY6 4DR6 4CXG 6OLE 3J36 4V6L 5NO3 5WNT 5WNS 6MTB 4V6P 4V6K 4W2H 4V4I 5U4J 4LFB 5MDW 4DR5 4QCU 4WPO 1TN2 4QCQ 4QCM 1ML5 3DEG 5HCQ 1VY4 1JGO 4QCY 1VY7 6AZ1 6OSQ 3J13 6TNA 6FYY 2TRA 3J12 4JI4 6OLI 5J8B 3J11 6OM0 4DR2 1TN1 3J0X 3JAQ 4QD0 6C4H 2Z9Q 6OT3 4RBJ 6GSM 3J0Y 1EVV 3J0T 2DLC 5MDZ 1TRA 6I7V 4RB7 3J0W 6OLF
C2L	1XV6
C5L	2M39

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

The custom source code, developed using Python3 in the Linux environment. This work is copyrighted under the terms of GPL, and the results are released under CC0 1.0 Universal of the Open Science Framework. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when CTPIC publications are cited.
The NetwrokX library is used in the CTPIC source codes.
The Open Babel software package is used in the CTPIC source codes.

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).