BioLiP

PDB

BioLiP

PDB CCD ID:

BU7

Number of entries in BioLiP:

Chemical formula:

C14 H15 N O2 S2

InChI:

InChI=1S/C14H15NO2S2/c1-2-3-8-15-13(17)12(19-14(15)18)9-10-4-6-11(16)7-5-10/h4-7,9,16H,2-3,8H2,1H3/b12-9+

InChIKey:

WYSQOCWIYDTTJF-FMIVXFBMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCN1C(=S)SC(=C/c2ccc(O)cc2)/C1=O
OpenEye OEToolkits 2.0.6	CCCCN1C(=O)/C(=C\c2ccc(cc2)O)/SC1=S
OpenEye OEToolkits 2.0.6	CCCCN1C(=O)C(=Cc2ccc(cc2)O)SC1=S
CACTVS 3.385	CCCCN1C(=S)SC(=Cc2ccc(O)cc2)C1=O
ACDLabs 12.01	CCCCN2C(=O)/C(=C\c1ccc(cc1)O)SC2=S

Name:

(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

ZINC:

ZINC000004815953

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).