BioLiP

PDB

BioLiP

PDB CCD ID:

7EM

Number of entries in BioLiP:

Chemical formula:

C22 H16 O3 S

InChI:

InChI=1S/C22H16O3S/c23-17-7-1-14(2-8-17)20-13-21(15-3-9-18(24)10-4-15)26-22(20)16-5-11-19(25)12-6-16/h1-13,23-25H

InChIKey:

PDYDEVVHZXJAQO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(cc1)c2sc(c3ccc(O)cc3)c(c2)c4ccc(O)cc4
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2cc(sc2c3ccc(cc3)O)c4ccc(cc4)O)O
ACDLabs 12.01	Oc4ccc(c1sc(c(c1)c2ccc(O)cc2)c3ccc(cc3)O)cc4

Name:

4,4',4''-(thiene-2,3,5-triyl)triphenol

ChEMBL:

CHEMBL2332580

ZINC:

ZINC000095586924

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).