BioLiP

PDB

BioLiP

PDB CCD ID:

DKD

Number of entries in BioLiP:

Chemical formula:

C23 H22 O3

InChI:

InChI=1S/C23H22O3/c24-23(25)22(17-20-9-5-2-6-10-20)26-21-15-13-19(14-16-21)12-11-18-7-3-1-4-8-18/h1-10,13-16,22H,11-12,17H2,(H,24,25)/t22-/m0/s1

InChIKey:

XCJJDOWGIZSDKH-QFIPXVFZSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(Oc1ccc(cc1)CCc2ccccc2)Cc3ccccc3
CACTVS 3.341	OC(=O)[C@H](Cc1ccccc1)Oc2ccc(CCc3ccccc3)cc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCc2ccc(cc2)OC(Cc3ccccc3)C(=O)O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCc2ccc(cc2)O[C@@H](Cc3ccccc3)C(=O)O
CACTVS 3.341	OC(=O)[CH](Cc1ccccc1)Oc2ccc(CCc3ccccc3)cc2

Name:

(2S)-2-(4-phenethylphenoxy)-3-phenyl-propanoic acid

ChEMBL:

CHEMBL489075

ZINC:

ZINC000040423527

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).