BioLiP

PDB

BioLiP

PDB CCD ID:

I43

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O4

InChI:

InChI=1S/C11H16N2O4/c1-7-9(4-8(5-14)6-15)13(2)11(16)12-10(7)17-3/h4,14-15H,5-6H2,1-3H3

InChIKey:

TVEZWTMUGAPERI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COC1=NC(=O)N(C)C(=C1C)C=C(CO)CO
OpenEye OEToolkits 1.7.6	CC1=C(N(C(=O)N=C1OC)C)C=C(CO)CO
ACDLabs 12.01	O=C1N=C(OC)C(=C(/C=C(/CO)CO)N1C)C

Name:

6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy-1,5-dimethylpyrimidin-2(1H)-one

ZINC:

ZINC000095921304

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).