BioLiP

PDB

BioLiP

PDB CCD ID:

YLO

Number of entries in BioLiP:

Chemical formula:

C24 H24 N2 O2 S

InChI:

InChI=1S/C24H24N2O2S/c1-19-11-13-21(14-12-19)27-16-15-26-23-10-6-5-9-22(23)25-24(26)29-18-17-28-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3

InChIKey:

PNCBJXVNIRRHJP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n2c1ccccc1n(c2SCCOc3ccccc3)CCOc4ccc(cc4)C
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1)OCCn2c3ccccc3nc2SCCOc4ccccc4
CACTVS 3.385	Cc1ccc(OCCn2c(SCCOc3ccccc3)nc4ccccc24)cc1

Name:

1-[2-(4-METHYLPHENOXY)ETHYL]-2-(2-PHENOXYETHYLSULFANYL)BENZIMIDAZOLE

ChEMBL:

CHEMBL1738936

ZINC:

ZINC000002058890

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).