BioLiP

PDB

BioLiP

PDB CCD ID:

5ET

Number of entries in BioLiP:

Chemical formula:

C16 H10 Cl2 O2 S

InChI:

InChI=1S/C16H10Cl2O2S/c17-13-7-9(19)1-3-11(13)15-5-6-16(21-15)12-4-2-10(20)8-14(12)18/h1-8,19-20H

InChIKey:

VTUSJVDCYSEYNA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(cc(c(cc1)c3sc(c2c(cc(cc2)O)Cl)cc3)Cl)O
OpenEye OEToolkits 1.9.2	c1cc(c(cc1O)Cl)c2ccc(s2)c3ccc(cc3Cl)O
CACTVS 3.385	Oc1ccc(c(Cl)c1)c2sc(cc2)c3ccc(O)cc3Cl

Name:

4,4'-thiene-2,5-diylbis(3-chlorophenol)

ChEMBL:

CHEMBL2332594

ZINC:

ZINC000095592190

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).