BioLiP

PDB

BioLiP

PDB CCD ID:

2PW

Number of entries in BioLiP:

Chemical formula:

C14 H15 N O2 S2

InChI:

InChI=1S/C14H15NO2S2/c1-3-9(2)15-13(17)12(19-14(15)18)8-10-4-6-11(16)7-5-10/h4-9,16H,3H2,1-2H3/b12-8+/t9-/m1/s1

InChIKey:

REONZIRLQDMCHL-YXYQAXARSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@@H](C)N1C(=S)SC(=C/c2ccc(O)cc2)/C1=O
OpenEye OEToolkits 2.0.7	CCC(C)N1C(=O)C(=Cc2ccc(cc2)O)SC1=S
CACTVS 3.385	CC[CH](C)N1C(=S)SC(=Cc2ccc(O)cc2)C1=O
OpenEye OEToolkits 2.0.7	CC[C@@H](C)N1C(=O)/C(=C\c2ccc(cc2)O)/SC1=S

Name:

(5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

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).