BioLiP

PDB

BioLiP

PDB CCD ID:

JPN

Number of entries in BioLiP:

Chemical formula:

C21 H18 Cl2 O2

InChI:

InChI=1S/C21H18Cl2O2/c22-17-10-12-20(18(23)14-17)25-21-11-9-16(13-19(21)24)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-14,24H,4,7-8H2

InChIKey:

MJRPBNSOVIMDHN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1cc(CCCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl
ACDLabs 10.04	Clc3cc(Cl)ccc3Oc1ccc(cc1O)CCCc2ccccc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCCc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl

Name:

2-(2,4-DICHLOROPHENOXY)-5-(3-PHENYLPROPYL)PHENOL

ChEMBL:

CHEMBL259880

ZINC:

ZINC000016052305

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).