BioLiP

PDB

BioLiP

PDB CCD ID:

MRO

Number of entries in BioLiP:

Chemical formula:

C13 H12 N2 O4

InChI:

InChI=1S/C13H12N2O4/c16-11-9(7-6-8-4-2-1-3-5-8)10(12(17)18)14-13(19)15-11/h1-5H,6-7H2,(H,17,18)(H2,14,15,16,19)

InChIKey:

AKYNBWGDBBWTJA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)C1=C(CCc2ccccc2)C(=O)NC(=O)N1
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O
ACDLabs 12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2

Name:

2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

ChEMBL:

CHEMBL3990479

ZINC:

ZINC000098209189

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).