BioLiP

PDB

BioLiP

PDB CCD ID:

LRO

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O4

InChI:

InChI=1S/C14H14N2O4/c1-8-2-4-9(5-3-8)6-7-10-11(13(18)19)15-14(20)16-12(10)17/h2-5H,6-7H2,1H3,(H,18,19)(H2,15,16,17,20)

InChIKey:

BBNOPYKTLSUCSO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O
CACTVS 3.370	Cc1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1
ACDLabs 12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)C

Name:

5-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

ChEMBL:

CHEMBL3991051

ZINC:

ZINC000095921127

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).