BioLiP

PDB

BioLiP

PDB CCD ID:

GXY

Number of entries in BioLiP:

Chemical formula:

C8 H10 Br N O2

InChI:

InChI=1S/C8H10BrNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3

InChIKey:

YLONQFVJDASUEB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 CACTVS 3.385	COc1cc(Br)c(OC)cc1N
OpenEye OEToolkits 2.0.6	COc1cc(c(cc1Br)OC)N

Name:

4-bromo-2,5-dimethoxyaniline

ZINC:

ZINC000009372393

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).