BioLiP

PDB

BioLiP

PDB CCD ID:

A1JN0

Number of entries in BioLiP:

Chemical formula:

C24 H34 N6 O S

InChI:

InChI=1S/C24H34N6OS/c1-4-28(5-2)14-6-13-25-22(31)20-11-15-29(16-12-20)24-27-30-17-21(26-23(30)32-24)19-9-7-18(3)8-10-19/h7-10,17,20H,4-6,11-16H2,1-3H3,(H,25,31)

InChIKey:

SQIJMYYLWKQPLM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CC)CCCNC(=O)C1CCN(CC1)c2nn3cc(nc3s2)c4ccc(cc4)C
CACTVS 3.385	CCN(CC)CCCNC(=O)C1CCN(CC1)c2sc3nc(cn3n2)c4ccc(C)cc4

Name:

~{N}-[3-(diethylamino)propyl]-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide

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).