BioLiP

PDB

BioLiP

PDB CCD ID:

18X

Number of entries in BioLiP:

Chemical formula:

C19 H13 F N2 O3 S

InChI:

InChI=1S/C19H13FN2O3S/c1-25-19(24)14(10-21)18-22(17(23)11-26-18)16-8-7-13(9-15(16)20)12-5-3-2-4-6-12/h2-9H,11H2,1H3/b18-14-

InChIKey:

LPVBNESBSNMJKY-JXAWBTAJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	COC(=O)C(=C1N(C(=O)CS1)c2ccc(cc2F)c3ccccc3)C#N
CACTVS 3.385	COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccc(cc2F)c3ccccc3
CACTVS 3.385	COC(=O)C(C#N)=C1SCC(=O)N1c2ccc(cc2F)c3ccccc3
OpenEye OEToolkits 1.9.2	COC(=O)/C(=C\1/N(C(=O)CS1)c2ccc(cc2F)c3ccccc3)/C#N
ACDLabs 12.01	C(\C(OC)=O)(C#N)=C1\SCC(N1c2ccc(cc2F)c3ccccc3)=O

Name:

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

ZINC:

ZINC000584904662

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).