BioLiP

PDB

BioLiP

PDB CCD ID:

5ZT

Number of entries in BioLiP:

Chemical formula:

C16 H17 Cl N4 O4

InChI:

InChI=1S/C16H17ClN4O4/c17-12-7-11(2-1-10(12)9-22)20-3-5-21(6-4-20)15(24)13-8-14(23)19-16(25)18-13/h1-2,7,22H,3-6,8-9H2,(H,19,23,25)

InChIKey:

LOQJVSKMCQMDKR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(C=1CC(=O)NC(=O)N=1)N1CCN(CC1)c1ccc(CO)c(Cl)c1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1N2CCN(CC2)C(=O)C3=NC(=O)NC(=O)C3)Cl)CO
CACTVS 3.385	OCc1ccc(cc1Cl)N2CCN(CC2)C(=O)C3=NC(=O)NC(=O)C3

Name:

6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione

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).