BioLiP

PDB

BioLiP

PDB CCD ID:

1SF

Number of entries in BioLiP:

Chemical formula:

C10 H9 N3 O4

InChI:

InChI=1S/C10H9N3O4/c14-9-4-5-12(10(15)11-9)7-2-1-3-8(6-7)13(16)17/h1-3,6H,4-5H2,(H,11,14,15)

InChIKey:

GMUGBPYYXAGNCT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	[O-][N+](=O)c1cccc(c1)N2CCC(=O)NC2=O
ACDLabs 12.01	[O-][N+](=O)c1cc(ccc1)N2C(=O)NC(=O)CC2
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)[N+](=O)[O-])N2CCC(=O)NC2=O

Name:

1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione

ZINC:

ZINC000212413206

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).