BioLiP

PDB

BioLiP

PDB CCD ID:

W7G

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O5

InChI:

InChI=1S/C14H14N2O5/c1-21-10-5-3-2-4-8(10)6-7-9-11(13(18)19)15-14(20)16-12(9)17/h2-5H,6-7H2,1H3,(H,18,19)(H2,15,16,17,20)

InChIKey:

JZYBTHRIIGVDDH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1ccccc1CCC2=C(NC(=O)NC2=O)C(=O)O
ACDLabs 12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2OC
CACTVS 3.370	COc1ccccc1CCC2=C(NC(=O)NC2=O)C(O)=O

Name:

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

ChEMBL:

CHEMBL3991295

ZINC:

ZINC000098209558

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).