BioLiP

PDB

BioLiP

PDB CCD ID:

8ZH

Number of entries in BioLiP:

Chemical formula:

C23 H24 Cl N5 O2 S

InChI:

InChI=1S/C23H24ClN5O2S/c1-14-4-2-7-18(24)20(14)29-22(31)19-13-26-23(32-19)28-17-6-3-5-15(12-17)21(30)27-16-8-10-25-11-9-16/h2-7,12-13,16,25H,8-11H2,1H3,(H,26,28)(H,27,30)(H,29,31)

InChIKey:

CCCAUTZOBQTZLJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCNCC4)Cl
CACTVS 3.385	Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NC4CCNCC4)nc2

Name:

~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-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).