BioLiP

PDB

BioLiP

PDB CCD ID:

388

Number of entries in BioLiP:

Chemical formula:

C16 H12 Br Cl F N O4

InChI:

InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)

InChIKey:

ZLIGBZRXAQNUFO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2F
ACDLabs 10.04	Brc1cc(F)c(cc1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
OpenEye OEToolkits 1.5.0	c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br

Name:

(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID;
IDD388

ChEMBL:

CHEMBL1230062

DrugBank:

DB07028

ZINC:

ZINC000013137480

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).