BioLiP

PDB

BioLiP

PDB CCD ID:

GJB

Number of entries in BioLiP:

Chemical formula:

C12 H12 N2 O3

InChI:

InChI=1S/C12H12N2O3/c15-10-8-11(16)14(12(17)13-10)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,15,17)

InChIKey:

MHIKXQXNKSZIGX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CCN2C(=O)CC(=O)NC2=O
CACTVS 3.370	O=C1CC(=O)N(CCc2ccccc2)C(=O)N1
ACDLabs 12.01	O=C1N(C(=O)CC(=O)N1)CCc2ccccc2

Name:

1-(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione

ZINC:

ZINC000004344385

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).