BioLiP

PDB

BioLiP

PDB CCD ID:

VUI

Number of entries in BioLiP:

Chemical formula:

C9 H10 Br N O4

InChI:

InChI=1S/C9H10BrNO4/c1-14-4-5-15-9-3-2-7(10)6-8(9)11(12)13/h2-3,6H,4-5H2,1H3

InChIKey:

JDMAYXLFPMODFC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COCCOc1ccc(cc1N(=O)=O)Br
ACDLabs 12.01	Brc1cc(c(OCCOC)cc1)N(=O)=O
CACTVS 3.385	COCCOc1ccc(Br)cc1[N](=O)=O

Name:

4-bromo-1-(2-methoxyethoxy)-2-nitrobenzene

ZINC:

ZINC000042389486

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).