BioLiP

PDB

BioLiP

PDB CCD ID:

IH5

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl2 O4

InChI:

InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)

InChIKey:

OZYQIQVPUZANTM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
OpenEye OEToolkits 1.7.6	CC(C)c1cc(ccc1O)Oc2c(cc(cc2Cl)CC(=O)O)Cl
ACDLabs 12.01	Clc2cc(cc(Cl)c2Oc1cc(c(O)cc1)C(C)C)CC(=O)O

Name:

{3,5-DICHLORO-4-[4-HYDROXY-3-(PROPAN-2-YL)PHENOXY]PHENYL}ACETIC ACID;
3,5-DICHLORO-4-[(4-HYDROXY-3-ISOPROPYLPHENOXY)PHENYL]ACETIC ACID

ChEMBL:

CHEMBL41036

DrugBank:

DB03176

ZINC:

ZINC000003816405

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).