BioLiP

PDB

BioLiP

PDB CCD ID:

BRV

Number of entries in BioLiP:

Chemical formula:

C8 H4 Br3 N O4

InChI:

InChI=1S/C8H4Br3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)

InChIKey:

KGKQFJKPOZCZLD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Brc1c(c(Br)c(C(=O)O)c(Br)c1N)C(=O)O
CACTVS 3.341	Nc1c(Br)c(C(O)=O)c(Br)c(C(O)=O)c1Br
OpenEye OEToolkits 1.5.0	c1(c(c(c(c(c1Br)N)Br)C(=O)O)Br)C(=O)O

Name:

5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid;
5-Amino-2,4,6-tribromoisophthalic acid

DrugBank:

DB07491

ZINC:

ZINC000044678079

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).