BioLiP

PDB

BioLiP

PDB CCD ID:

OYG

Number of entries in BioLiP:

Chemical formula:

C9 H10 N2 O3

InChI:

InChI=1S/C9H10N2O3/c1-5(12)3-4-7-6(2)10-9(14)11-8(7)13/h3-4H,1-2H3,(H2,10,11,13,14)/b4-3+

InChIKey:

BUVNCCASAGRUIE-ONEGZZNKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)/C=C/C1=C(C)NC(=O)NC1=O
ACDLabs 12.01	N1C(NC(C([C@H]=[C@H]C(C)=O)=C1C)=O)=O
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)NC(=O)N1)/C=C/C(=O)C
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)NC(=O)N1)C=CC(=O)C
CACTVS 3.385	CC(=O)C=CC1=C(C)NC(=O)NC1=O

Name:

6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione

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).