BioLiP

PDB

BioLiP

PDB CCD ID:

8ZT

Number of entries in BioLiP:

Chemical formula:

C25 H28 Cl N5 O3 S

InChI:

InChI=1S/C25H28ClN5O3S/c1-17-3-2-4-21(26)23(17)29-24(32)22-16-27-25(35-22)28-18-13-19(30-5-9-33-10-6-30)15-20(14-18)31-7-11-34-12-8-31/h2-4,13-16H,5-12H2,1H3,(H,27,28)(H,29,32)

InChIKey:

FISCIEKUXURIRB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)Cl
CACTVS 3.385	Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)nc2

Name:

~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-4-ylphenyl)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).