BioLiP

PDB

BioLiP

PDB CCD ID:

F5A

Number of entries in BioLiP:

Chemical formula:

C17 H15 Cl O4

InChI:

InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)

InChIKey:

MQOBSOSZFYZQOK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(C(=O)O)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
CACTVS 3.385	CC(C)(Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2)C(O)=O
ACDLabs 12.01	C(C(=O)O)(C)(C)Oc1ccc(cc1)C(c2ccc(cc2)Cl)=O

Name:

2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid

ChEMBL:

CHEMBL981

DrugBank:

DB13873

ZINC:

ZINC000000001984

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).