BioLiP

PDB

BioLiP

PDB CCD ID:

DH5

Number of entries in BioLiP:

Chemical formula:

C19 H19 Br N4 O4 S

InChI:

InChI=1S/C19H19BrN4O4S/c1-12-10-13(8-9-15(12)20)11-24-17(21)16(18(25)22-19(24)26)23(2)29(27,28)14-6-4-3-5-7-14/h3-10H,11,21H2,1-2H3,(H,22,25,26)

InChIKey:

LSIKVMZORUTPRB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(ccc1Br)CN2C(=C(C(=O)NC2=O)N(C)S(=O)(=O)c3ccccc3)N
CACTVS 3.385	CN(C1=C(N)N(Cc2ccc(Br)c(C)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3

Name:

N-(6-amino-1-(4-bromo-3-methylbenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide

ZINC:

ZINC000584905529

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).