BioLiP

PDB

BioLiP

PDB CCD ID:

5EU

Number of entries in BioLiP:

Chemical formula:

C17 H12 Cl2 O2 S

InChI:

InChI=1S/C17H12Cl2O2S/c1-9-6-16(12-4-2-10(20)7-14(12)18)22-17(9)13-5-3-11(21)8-15(13)19/h2-8,20-21H,1H3

InChIKey:

SYKYEGTTWRENSH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Oc3ccc(c2cc(c(c1c(cc(cc1)O)Cl)s2)C)c(Cl)c3
OpenEye OEToolkits 1.9.2	Cc1cc(sc1c2ccc(cc2Cl)O)c3ccc(cc3Cl)O
CACTVS 3.385	Cc1cc(sc1c2ccc(O)cc2Cl)c3ccc(O)cc3Cl

Name:

4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol)

ChEMBL:

CHEMBL2332577

ZINC:

ZINC000095587488

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).