BioLiP

PDB

BioLiP

PDB CCD ID:

5ZW

Number of entries in BioLiP:

Chemical formula:

C15 H15 Cl N4 O3

InChI:

InChI=1S/C15H15ClN4O3/c16-10-1-3-11(4-2-10)19-5-7-20(8-6-19)14(22)12-9-13(21)18-15(23)17-12/h1-4,9H,5-8H2,(H2,17,18,21,23)

InChIKey:

UPTYXISDRSIHCH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(cc1)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
OpenEye OEToolkits 2.0.7	c1cc(ccc1N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)Cl
ACDLabs 12.01	O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1ccc(Cl)cc1

Name:

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

ChEMBL:

CHEMBL5088611

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).