BioLiP

PDB

BioLiP

PDB CCD ID:

ZZH

Number of entries in BioLiP:

Chemical formula:

C22 H20 O3

InChI:

InChI=1S/C22H20O3/c23-22(24)21(16-18-9-5-2-6-10-18)25-20-13-11-19(12-14-20)15-17-7-3-1-4-8-17/h1-14,21H,15-16H2,(H,23,24)/t21-/m0/s1

InChIKey:

YVAQXSJDDQRTTP-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)Cc2ccc(cc2)O[C@@H](Cc3ccccc3)C(=O)O
CACTVS 3.341	OC(=O)[C@H](Cc1ccccc1)Oc2ccc(Cc3ccccc3)cc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)Cc2ccc(cc2)OC(Cc3ccccc3)C(=O)O
ACDLabs 10.04	O=C(O)C(Oc1ccc(cc1)Cc2ccccc2)Cc3ccccc3
CACTVS 3.341	OC(=O)[CH](Cc1ccccc1)Oc2ccc(Cc3ccccc3)cc2

Name:

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

ChEMBL:

CHEMBL489074

ZINC:

ZINC000045284038

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).