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

Home
Process a structure file

Publication files:

Formula: C₁₇H₂₈N₂O₁₃P₂
Compound mass: 530.3562999999988
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₇H₁₃O₃
Fragment probability: 1.00
Fragment mass: 145.1758
Fragment main chain atoms: [3, 10, 4, 12, 15, 8]
Fragment all atoms: [3, 41, 42, 10, 51, 31, 4, 43, 44, 12, 53, 21, 59, 15, 56, 22, 60, 8, 50, 1, 35, 36, 37]
C₅H₈N₁O₃
Fragment probability: 1.00
Fragment mass: 130.1216
Fragment main chain atoms: [11, 5, 14, 30, 13]
Fragment all atoms: [11, 52, 20, 58, 5, 45, 46, 14, 55, 19, 30, 13, 54, 7, 48, 49, 29]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
3R2	4RIH 4RIF
TYD	2PA7 6B5E 4MZU 3G2X 4ZU7 4YTJ 6J7M 3EVW 4ZAS 3RSC 5TPV 2B8Q 3FBC 4O7S 3M9V 1LVW 1H5T 4LXQ 4HN1 4RII 6B5K 5ZB0 3WAG 4LEI 5LKM 3HJN 3EM1 5UIJ 4O9E 3UYL 2X0E 1KET 5TPU 5H56 4ZYJ 5ZAX 1GTV 2J4Q 1CR4 4RVF 3OTG 3RYK 3FBF 2PAK 3IAA 2PAE 4O7W 1NDC 3VBM 4RVG 4LXY 2IXI 1R66 2PAM 3OTI 5WXK 3EVO 4G2T 5UIN 1PNV 4NV1 3VBN 3VBJ 2V54 5UIM 3LV8 3DDI 3VBP 1KEW 1RRV 6J7L 1N5L 1E2G 1PN3 1H7L 1H7Q 4E2X 3OTH 5VYQ 1EPZ 4E30 1N5J
ATY	1DZT
HXZ	3M8R
TTP	4QFZ 1XJM 5VZC 1G2V 4P9D 5CNV 3SUN 4A6A 2JA1 4M9H 5YUY 4TNQ 2UZ3 3QET 1IIM 5YV4 4TNZ 3OSN 1W4R 6CZC 5YUT 5C2O 6IG1 1XBT 6N7S 1T3N 6N7I 3HNE 6N7N 3PW2 4TO5 6N7T 6N7W 6N7V 3KHR 4XUS 6N9V 4RXS 4KHY 5VZF 3O0O 5YUX 1ZM7 6M7T 3HND 4UXJ 3G6Y 1XJE 3HNF 6N9W 8ICJ 1ZET 2JCS 4XJC 4TO6 5VS3 1MP3 4TO2 5YUR 4FJ9 5VS1 5YV0 5VRY 3HPO 5EDW 2DPJ 2R1R 5YUZ 2WVJ 5TYB 6N9X 1RTD 5TF8 2W9C 8ICY 3HNC 2J87 3CFR 5TUS 1H79 5TXX 5TXZ 2FLL 4TQR 8ICX 3NGI 1MC3 4FJN 4FS1 2VP0 5YUW 3SUO 3KHL 5TYU 1S0O 3O0N 1OE0 3O0Q 1N5J 5TYC 4FK2 3MX2 2QXX 5YUV 4R1R 3K58 1NJY 2OH2 5DG7 3Q8S 2BCV 5CJ7 5VS2 5YUU 5VZ9 4J2D 3CFP 1CR1 3CQ8 6MV9 5TYD 5TYW 6B5K 4X3V 3PW5 5VRW 4KHU 5ULW 5VRX 6IPJ 2CVY 4HO3 1PEQ 4KHW 1IG9 4DTJ 5TYV 2J4Q 5YUS 6MT9 3SQ2 5VZI 2CVW 4XRH 4DTX 5YV3 1QTM 4J2A 3GV7 4KHS 4FJJ 6JOP 4YFU 3SQ4 3NHG 6N9U 8ICW 2PYL 6MVE 4KI6 3QEP 3RRH 4LRL 5VRZ 4KI4 2GGQ 9ICU

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).