BioLiP

PDB

BioLiP

PDB CCD ID:

OGE

Number of entries in BioLiP:

Chemical formula:

C8 H10 Br N3 O2

InChI:

InChI=1S/C8H10BrN3O2/c9-6-1-2-7(11-5-6)12-8(14)10-3-4-13/h1-2,5,13H,3-4H2,(H2,10,11,12,14)

InChIKey:

DWHYNYBZZGQFNY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCNC(=O)Nc1ccc(Br)cn1
OpenEye OEToolkits 2.0.7	c1cc(ncc1Br)NC(=O)NCCO

Name:

1-(5-bromanylpyridin-2-yl)-3-(2-hydroxyethyl)urea

ZINC:

ZINC000096013059

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).