BioLiP

PDB

BioLiP

PDB CCD ID:

GRR

Number of entries in BioLiP:

Chemical formula:

C17 H18 O3

InChI:

InChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1

InChIKey:

CJMVTSLLWMPEKQ-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCc1ccc(cc1)O[C@@H](Cc2ccccc2)C(=O)O
ACDLabs 10.04	O=C(O)C(Oc1ccc(cc1)CC)Cc2ccccc2
CACTVS 3.341	CCc1ccc(O[CH](Cc2ccccc2)C(O)=O)cc1
OpenEye OEToolkits 1.5.0	CCc1ccc(cc1)OC(Cc2ccccc2)C(=O)O
CACTVS 3.341	CCc1ccc(O[C@@H](Cc2ccccc2)C(O)=O)cc1

Name:

(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid

ChEMBL:

CHEMBL191060

DrugBank:

DB07842

ZINC:

ZINC000013671697

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).