BioLiP

PDB

BioLiP

PDB CCD ID:

NWL

Number of entries in BioLiP:

Chemical formula:

C13 H16 N4 O2

InChI:

InChI=1S/C13H16N4O2/c1-2-15-10-11(14)17(13(19)16-12(10)18)8-9-6-4-3-5-7-9/h3-7,15H,2,8,14H2,1H3,(H,16,18,19)

InChIKey:

DHIDSSFRXLUFLN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1C(=C(N)N(C(=O)N1)Cc2ccccc2)NCC
CACTVS 3.370	CCNC1=C(N)N(Cc2ccccc2)C(=O)NC1=O
OpenEye OEToolkits 1.7.6	CCNC1=C(N(C(=O)NC1=O)Cc2ccccc2)N

Name:

6-amino-1-benzyl-5-(ethylamino)pyrimidine-2,4(1H,3H)-dione

ZINC:

ZINC000003276805

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).