BioLiP

PDB

BioLiP

PDB CCD ID:

S6Y

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O3

InChI:

InChI=1S/C9H12N2O3/c1-5(2)3-6-4-7(8(12)13)11-9(14)10-6/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)

InChIKey:

WDIFSCKLWBVBLR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)CC1=NC(=O)NC(=C1)C(=O)O
CACTVS 3.385	CC(C)CC1=NC(=O)NC(=C1)C(O)=O

Name:

6-(2-methylpropyl)-2-oxidanylidene-5~{H}-pyrimidine-4-carboxylic acid

ZINC:

ZINC000004384241

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).