BioLiP

PDB

BioLiP

PDB CCD ID:

27R

Number of entries in BioLiP:

Chemical formula:

C15 H12 Br N O3

InChI:

InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)

InChIKey:

ZBPLOVFIXSTCRZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1c(CC(O)=O)cccc1C(=O)c2ccc(Br)cc2
ACDLabs 12.01	O=C(c1ccc(Br)cc1)c2cccc(c2N)CC(=O)O
OpenEye OEToolkits 1.7.6	c1cc(c(c(c1)C(=O)c2ccc(cc2)Br)N)CC(=O)O

Name:

[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;
Bromfenac

ChEMBL:

CHEMBL1077

DrugBank:

DB00963

ZINC:

ZINC000002570817

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).