BioLiP

PDB

BioLiP

PDB CCD ID:

WJV

Number of entries in BioLiP:

Chemical formula:

C20 H26 N4 O2 S

InChI:

InChI=1S/C20H26N4O2S/c1-15-17(6-5-16-7-10-21-11-8-16)27-19(23-15)24-18(25)22-12-14-26-13-9-20(2,3)4/h7-8,10-11H,9,12-14H2,1-4H3,(H2,22,23,24,25)

InChIKey:

LLAXZOBGRHVCCF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccncc2
CACTVS 3.385	Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2
ACDLabs 12.01	Cc1nc(NC(NCCOCCC(C)(C)C)=O)sc1C#Cc2ccncc2

Name:

N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea

ChEMBL:

CHEMBL4753474

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).