BioLiP

PDB

BioLiP

PDB CCD ID:

QZI

Number of entries in BioLiP:

Chemical formula:

C10 H7 Cl5 O3

InChI:

InChI=1S/C10H7Cl5O3/c1-10(2,9(16)17)18-8-6(14)4(12)3(11)5(13)7(8)15/h1-2H3,(H,16,17)

InChIKey:

DZRRTVYFYXFKCY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C(=O)O)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
ACDLabs 12.01	Clc1c(OC(C)(C)C(=O)O)c(Cl)c(Cl)c(Cl)c1Cl
CACTVS 3.385	CC(C)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(O)=O

Name:

2-methyl-2-(pentachlorophenoxy)propanoic acid

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).