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

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Process a structure file

Publication files:

Formula: C₁₂H₁₆N₃O₇P₁
Compound mass: 345.2445000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₈N₁O₃
Fragment probability: 1.00
Fragment mass: 130.1216
Fragment main chain atoms: [4, 8, 9, 22, 10]
Fragment all atoms: [4, 28, 29, 8, 33, 16, 37, 9, 34, 6, 31, 32, 21, 22, 10, 35, 15]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
B7C	3GJK 3N4O 3GJH 3GJJ 3GJL 3N4N
D00	1N4B
5CM	329D 1D22 3VXV 5KL4 1FV7 3CLZ 5UZ3 5SZX 1VTW 5TMI 5EF6 384D 3C2I 4X9J 5CPJ 313D 145D 5L2G 6ALT 254D 5UZ1 2KY8 383D 5B2J 325D 6E93 269D 6D1T 6ALS 2MOE 5EMC 4U6M 1IH3 346D 400D 1IG4 122D 213D 4U6L 5J3E 5UZ2 4QEN 1BSU 342D 5KL7 1VTV 4M9V 5CPK 6ALU 6CCG 4GJR 285D 4GJU 2C7Q 4QEO 5L06 4MHT 6CEV 1Y9H 6MG3 5TRN 6CC8 4R2R 2C7R 265D 4GZN 5MHT 1D40 5GSE 6CNQ 338D 5KE7 343D 341D 2ZKE 4R2E 1IH4 2D25 339D 4GJP 2UZ4 4PW7 1D17 268D 6JNN 6MG1 4HP1 3VYB 5VMW 5LUX 6MG2 6E94 3F8J 3SSC 4MKW 5VMZ 6CNP 1R3Z 5DSA 5KE8 5KL5 256D 4AQU 1L6B 1F6E 6T21 340D 3Q0B 5VMV 5EMP 3VYQ 6C2K 2C7O 270D 4F6N 337D 1ODG 3Q0D 1R41 324D 1D41 4C63 266D 6R64 1S1L 6JNM 6C2E 4DA4 5T00 5LTY 2ZKD 5T01 6CEU 4R28 123D 326D 4M9E 4NM6 5BT2 322D 6C2F 3F8I 323D 1ELN 6C1A 1D21 5VMX 6C1Y 3VXX 5EGO 5VMU 3SSD 6C1T 275D 3FDE 4LT5 6ML7 6MHT 4GLG 327D 297D 4DKJ 5MCW 1DCT 4LG7 2ZO0 5VMY 1EL2 3Q0F 345D 6C1U 2UYH 5MCV 4AQX 3Q0C 267D 4R2A 2ZO1 4QEP 4R2S 6A5N 229D 2UYC 2ZKF 1F6I 6JV5 2C7P 6ML6 10MH 6OGK 5CG9
C34	133D 6GCF 2OKS
2YR	3O1R 4NII 3O1O 3O1P 3BU0 3O1U 3O1M 3O1V 3BTZ 4NID 3BTX 3BIE 3O1S 3H8O 4NIG 3O1T 3BI3 4MGT 3BKZ 3H8X 4NIH 4MG2 3H8R

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).