BioLiP

PDB

BioLiP

PDB CCD ID:

RQ3

Number of entries in BioLiP:

Chemical formula:

C20 H23 N O4

InChI:

InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)

InChIKey:

BNFRJXLZYUTIII-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(Oc1ccc(cc1)CC(=O)Nc2cc(cc(c2)C)C)(C)C
OpenEye OEToolkits 1.5.0	Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C)C(=O)O)C
CACTVS 3.341	Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(O)=O)cc2)c1

Name:

2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID

ChEMBL:

CHEMBL18901

DrugBank:

DB08486

ZINC:

ZINC000001481819

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).