BioLiP

PDB

BioLiP

PDB CCD ID:

YRG

Number of entries in BioLiP:

Chemical formula:

C15 H13 Cl O3

InChI:

InChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1

InChIKey:

CPBLTMSKPQDJPW-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)[CH](Cc1ccccc1)Oc2ccc(Cl)cc2
CACTVS 3.341	OC(=O)[C@H](Cc1ccccc1)Oc2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC(C(=O)O)Oc2ccc(cc2)Cl
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C[C@@H](C(=O)O)Oc2ccc(cc2)Cl
ACDLabs 10.04	Clc2ccc(OC(C(=O)O)Cc1ccccc1)cc2

Name:

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

ChEMBL:

CHEMBL364748

DrugBank:

DB08760

ZINC:

ZINC000013671687

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).