BioLiP

PDB

BioLiP

PDB CCD ID:

J87

Number of entries in BioLiP:

Chemical formula:

C20 H20 N4 O3 S

InChI:

InChI=1S/C20H20N4O3S/c1-26-17-11-15(24-7-9-27-10-8-24)4-5-16(17)23-19(25)18-13-22-20(28-18)14-3-2-6-21-12-14/h2-6,11-13H,7-10H2,1H3,(H,23,25)

InChIKey:

SAACSZSWNHZEBE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4(c1cnccc1)ncc(C(Nc2c(cc(cc2)N3CCOCC3)OC)=O)s4
OpenEye OEToolkits 2.0.6	COc1cc(ccc1NC(=O)c2cnc(s2)c3cccnc3)N4CCOCC4
CACTVS 3.385	COc1cc(ccc1NC(=O)c2sc(nc2)c3cccnc3)N4CCOCC4

Name:

N-[2-methoxy-4-(morpholin-4-yl)phenyl]-2-(pyridin-3-yl)-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).