BioLiP

PDB

BioLiP

PDB CCD ID:

SC4

Number of entries in BioLiP:

Chemical formula:

C21 H17 Cl3 O3

InChI:

InChI=1S/C21H17Cl3O3/c1-25-16-9-10-20(19(24)11-16)26-12-14-5-7-15(8-6-14)13-27-21-17(22)3-2-4-18(21)23/h2-11H,12-13H2,1H3

InChIKey:

XXMDDBVNWRWNCW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1ccc(c(c1)Cl)OCc2ccc(cc2)COc3c(cccc3Cl)Cl
ACDLabs 10.04	Clc3cccc(Cl)c3OCc1ccc(cc1)COc2ccc(OC)cc2Cl
CACTVS 3.341	COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1

Name:

1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO-PHENYL-OXYMETHYL]-BENZENE

ChEMBL:

CHEMBL1235858

DrugBank:

DB17736

ZINC:

ZINC000001891911

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).