BioLiP

PDB

BioLiP

PDB CCD ID:

64B

Number of entries in BioLiP:

Chemical formula:

C14 H11 F N2 O4 S

InChI:

InChI=1S/C14H11FN2O4S/c1-20-8-3-4-11(10(15)5-8)17-12(18)7-22-13(17)9(6-16)14(19)21-2/h3-5H,7H2,1-2H3/b13-9-

InChIKey:

XAORSEKHZCMSPW-LCYFTJDESA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)C(C#N)=C1SCC(=O)N1c2ccc(OC)cc2F
OpenEye OEToolkits 2.0.4	COc1ccc(c(c1)F)N2C(=O)CSC2=C(C#N)C(=O)OC
OpenEye OEToolkits 2.0.4	COc1ccc(c(c1)F)N\2C(=O)CS/C2=C(/C#N)\C(=O)OC
ACDLabs 12.01	C(/C(C(=O)OC)=C1/SCC(N1c2c(cc(OC)cc2)F)=O)#N
CACTVS 3.385	COC(=O)C(/C#N)=C/1SCC(=O)N/1c2ccc(OC)cc2F

Name:

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

ChEMBL:

CHEMBL4283316

ZINC:

ZINC000584905328

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).