BioLiP

PDB

BioLiP

PDB CCD ID:

BBB

Number of entries in BioLiP:

Chemical formula:

C21 H22 N2 O6

InChI:

InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)

InChIKey:

CAWXCABXSPTFRN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)COc2cccc(c2)CC3=C(N(C(=O)NC3=O)COCCO)O
CACTVS 3.341	OCCOCN1C(=O)NC(=O)C(=C1O)Cc2cccc(OCc3ccccc3)c2
ACDLabs 10.04	O=C1C(=C(O)N(C(=O)N1)COCCO)Cc3cccc(OCc2ccccc2)c3

Name:

1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE

DrugBank:

DB07439

ZINC:

ZINC000033821216

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).