BioLiP

PDB

BioLiP

PDB CCD ID:

KRO

Number of entries in BioLiP:

Chemical formula:

C14 H13 F N2 O4

InChI:

InChI=1S/C14H13FN2O4/c1-7-6-8(3-5-10(7)15)2-4-9-11(13(19)20)16-14(21)17-12(9)18/h3,5-6H,2,4H2,1H3,(H,19,20)(H2,16,17,18,21)

InChIKey:

ZLAJUTPBANPKKJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(F)c(c2)C
OpenEye OEToolkits 1.7.6	Cc1cc(ccc1F)CCC2=C(NC(=O)NC2=O)C(=O)O
CACTVS 3.370	Cc1cc(CCC2=C(NC(=O)NC2=O)C(O)=O)ccc1F

Name:

5-[2-(4-fluoro-3-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

ChEMBL:

CHEMBL3990191

ZINC:

ZINC000095921083

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).