BioLiP

PDB

BioLiP

PDB CCD ID:

5Z7

Number of entries in BioLiP:

Chemical formula:

C15 H14 Br Cl N4 O3

InChI:

InChI=1S/C15H14BrClN4O3/c16-10-2-1-9(7-11(10)17)20-3-5-21(6-4-20)14(23)12-8-13(22)19-15(24)18-12/h1-2,7-8H,3-6H2,(H2,18,19,22,24)

InChIKey:

LMYRFZVTGXUSKU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1ccc(Br)c(Cl)c1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)Cl)Br
CACTVS 3.385	Clc1cc(ccc1Br)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3

Name:

6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione

ChEMBL:

CHEMBL5082561

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).