BioLiP

PDB

BioLiP

PDB CCD ID:

M4B

Number of entries in BioLiP:

Chemical formula:

C11 H9 N3 O3

InChI:

InChI=1S/C11H9N3O3/c1-7-10(14(16)17)9(13-11(15)12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13,15)

InChIKey:

BMHIIRNFKJMVNM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=C(C(=NC(=O)N1)c2ccccc2)[N+](=O)[O-]
CACTVS 3.385	CC1=C(C(=NC(=O)N1)c2ccccc2)[N+]([O-])=O

Name:

6-methyl-5-nitro-4-phenyl-1~{H}-pyrimidin-2-one

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).