BioLiP

PDB

BioLiP

PDB CCD ID:

DU6

Number of entries in BioLiP:

Chemical formula:

C19 H15 N5 O S

InChI:

InChI=1S/C19H15N5OS/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25)

InChIKey:

JCNMORLJVKCDDB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N
OpenEye OEToolkits 2.0.7	c1cc(ccc1C#N)NC(=O)NCc2cnc3n2c(cs3)C#CC4CC4

Name:

1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea

ChEMBL:

CHEMBL4591006

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).