BioLiP

PDB

BioLiP

PDB CCD ID:

28G

Number of entries in BioLiP:

Chemical formula:

C21 H24 N6 O3 S

InChI:

InChI=1S/C21H24N6O3S/c1-2-5-23-20(28)26-21-24-17-13-16(15-4-3-6-22-14-15)18(25-19(17)31-21)30-12-9-27-7-10-29-11-8-27/h2-4,6,13-14H,1,5,7-12H2,(H2,23,24,26,28)

InChIKey:

AQPJGKCFASTZAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C=CCNC(=O)Nc1sc2nc(OCCN3CCOCC3)c(cc2n1)c4cccnc4
OpenEye OEToolkits 1.7.6	C=CCNC(=O)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4
ACDLabs 12.01	O=C(NC\C=C)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4

Name:

1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea

ChEMBL:

CHEMBL3263587

ZINC:

ZINC000069063501

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).