BioLiP

PDB

BioLiP

PDB CCD ID:

5YJ

Number of entries in BioLiP:

Chemical formula:

C16 H16 Cl2 N4 O3

InChI:

InChI=1S/C16H16Cl2N4O3/c1-9-11(17)6-10(7-12(9)18)21-2-4-22(5-3-21)15(24)13-8-14(23)20-16(25)19-13/h6-8H,2-5H2,1H3,(H2,19,20,23,25)

InChIKey:

HKYIVHLRSLTYKM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1cc(Cl)c(C)c(Cl)c1
CACTVS 3.385	Cc1c(Cl)cc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
OpenEye OEToolkits 2.0.7	Cc1c(cc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)Cl

Name:

6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione

ChEMBL:

CHEMBL5086216

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).