BioLiP

PDB

BioLiP

PDB CCD ID:

52Y

Number of entries in BioLiP:

Chemical formula:

C20 H15 F N2 O4 S

InChI:

InChI=1S/C20H15FN2O4S/c1-26-14-6-3-12(4-7-14)13-5-8-17(16(21)9-13)23-18(24)11-28-19(23)15(10-22)20(25)27-2/h3-9H,11H2,1-2H3/b19-15-

InChIKey:

VIKSKZVEJICSLD-CYVLTUHYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)c2ccc(c(c2)F)N3C(=O)CSC3=C(C#N)C(=O)OC
ACDLabs 12.01	COc3ccc(c1ccc(c(c1)F)N2/C(SCC2=O)=C(/C(=O)OC)C#N)cc3
CACTVS 3.385	COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccc(cc2F)c3ccc(OC)cc3
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)c2ccc(c(c2)F)N\3C(=O)CS/C3=C(/C#N)\C(=O)OC
CACTVS 3.385	COC(=O)C(C#N)=C1SCC(=O)N1c2ccc(cc2F)c3ccc(OC)cc3

Name:

methyl (2Z)-cyano[3-(3-fluoro-4'-methoxybiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ZINC:

ZINC000584905167

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).