BioLiP

PDB

BioLiP

PDB CCD ID:

HV4

Number of entries in BioLiP:

Chemical formula:

C13 H9 N O2 S2

InChI:

InChI=1S/C13H9NO2S2/c1-2-7-16-10-5-3-9(4-6-10)8-11-12(15)14-13(17)18-11/h1,3-6,8H,7H2,(H,14,15,17)/b11-8-

InChIKey:

QREKGPHPIGGKCE-FLIBITNWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C#CCOc1ccc(cc1)/C=C\2/C(=O)NC(=S)S2
CACTVS 3.385	O=C1NC(=S)SC1=Cc2ccc(OCC#C)cc2
ACDLabs 12.01	C(#C)COc1ccc(cc1)\C=C2/SC(=S)NC2=O
OpenEye OEToolkits 2.0.6	C#CCOc1ccc(cc1)C=C2C(=O)NC(=S)S2
CACTVS 3.385	O=C/1NC(=S)SC/1=C/c2ccc(OCC#C)cc2

Name:

(5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

ChEMBL:

CHEMBL4447565

ZINC:

ZINC000209245656

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).