BioLiP

PDB

BioLiP

PDB CCD ID:

W8W

Number of entries in BioLiP:

Chemical formula:

C5 H5 Br N2 O2

InChI:

InChI=1S/C5H5BrN2O2/c1-8-2-3(6)4(9)7-5(8)10/h2H,1H3,(H,7,9,10)

InChIKey:

PIVKLKRNXWUHSD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C=C(Br)C(=O)NC1=O
ACDLabs 12.01	O=C1NC(=O)N(C)C=C1Br
OpenEye OEToolkits 2.0.7	CN1C=C(C(=O)NC1=O)Br

Name:

5-bromo-1-methylpyrimidine-2,4(1H,3H)-dione

ZINC:

ZINC000000343307

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).