BioLiP

PDB

BioLiP

PDB CCD ID:

I51

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O4

InChI:

InChI=1S/C9H12N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h2,12-13H,3-4H2,1H3,(H2,10,11,14,15)

InChIKey:

IYYCMOUEXPXAQM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1NC(\C=C(/CO)CO)=C(C(=O)N1)C
CACTVS 3.370 OpenEye OEToolkits 1.7.6	CC1=C(NC(=O)NC1=O)C=C(CO)CO

Name:

6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione

ZINC:

ZINC000095921054

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).