BioLiP

PDB

BioLiP

PDB CCD ID:

H3P

Number of entries in BioLiP:

Chemical formula:

C13 H6 Cl6 O2

InChI:

InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2

InChIKey:

ACGUYXCXAPNIKK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl
OpenEye OEToolkits 1.5.0	c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl
ACDLabs 10.04	Clc1c(c(O)c(Cl)cc1Cl)Cc2c(O)c(Cl)cc(Cl)c2Cl

Name:

2,2'-methanediylbis(3,4,6-trichlorophenol)

ChEMBL:

CHEMBL496

DrugBank:

DB00756

ZINC:

ZINC000001530968

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).