BioLiP

PDB

BioLiP

PDB CCD ID:

PEM

Number of entries in BioLiP:

Chemical formula:

C19 H20 Cl N O4

InChI:

InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)

InChIKey:

IIBYAHWJQTYFKB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0	CC(C)(C(=O)O)Oc1ccc(cc1)CCNC(=O)c2ccc(cc2)Cl
ACDLabs 10.04	O=C(c1ccc(Cl)cc1)NCCc2ccc(OC(C(=O)O)(C)C)cc2

Name:

2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC ACID

ChEMBL:

CHEMBL264374

DrugBank:

DB01393

ZINC:

ZINC000003956919

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).