BioLiP

PDB

BioLiP

PDB CCD ID:

A1IRI

Number of entries in BioLiP:

Chemical formula:

C19 H26 N6 O2 S

InChI:

InChI=1S/C19H26N6O2S/c1-12(2)14-5-4-13(16(22-14)27-3)15-10-21-17-25(15)23-18(28-17)24-8-6-19(26,11-20)7-9-24/h4-5,10,12,26H,6-9,11,20H2,1-3H3

InChIKey:

JYHSRMKXBAPFST-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1nc(ccc1c2cnc3sc(nn23)N4CCC(O)(CN)CC4)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)c1ccc(c(n1)OC)c2cnc3n2nc(s3)N4CCC(CC4)(CN)O

Name:

4-(aminomethyl)-1-[5-(2-methoxy-6-propan-2-yl-pyridin-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-ol

ChEMBL:

CHEMBL5173264

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).