BioLiP

PDB

BioLiP

PDB CCD ID:

W85

Number of entries in BioLiP:

Chemical formula:

C15 H14 N2 O6

InChI:

InChI=1S/C15H14N2O6/c1-23-14(21)9-4-2-3-8(7-9)5-6-10-11(13(19)20)16-15(22)17-12(10)18/h2-4,7H,5-6H2,1H3,(H,19,20)(H2,16,17,18,22)

InChIKey:

RTLRPYDATNEMNB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COC(=O)c1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)c1
OpenEye OEToolkits 1.7.6	COC(=O)c1cccc(c1)CCC2=C(NC(=O)NC2=O)C(=O)O
ACDLabs 12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(C(=O)OC)c2

Name:

5-{2-[3-(methoxycarbonyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

ChEMBL:

CHEMBL3990251

ZINC:

ZINC000098209570

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).