BioLiP

PDB

BioLiP

PDB CCD ID:

W6Y

Number of entries in BioLiP:

Chemical formula:

C18 H14 N2 O6

InChI:

InChI=1S/C18H14N2O6/c21-15-13(14(17(24)25)19-18(26)20-15)7-5-9-4-6-11-10(8-9)2-1-3-12(11)16(22)23/h1-4,6,8H,5,7H2,(H,22,23)(H,24,25)(H2,19,20,21,26)

InChIKey:

HZDGWRFIJPFNAF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc2cc(ccc2c(c1)C(=O)O)CCC3=C(NC(=O)NC3=O)C(=O)O
CACTVS 3.370	OC(=O)C1=C(CCc2ccc3c(cccc3C(O)=O)c2)C(=O)NC(=O)N1
ACDLabs 12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2cccc(C(=O)O)c2cc3

Name:

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

ChEMBL:

CHEMBL3990529

ZINC:

ZINC000098209547

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).