BioLiP

PDB

BioLiP

PDB CCD ID:

WRO

Number of entries in BioLiP:

Chemical formula:

C14 H11 F3 N2 O4

InChI:

InChI=1S/C14H11F3N2O4/c15-14(16,17)8-3-1-2-7(6-8)4-5-9-10(12(21)22)18-13(23)19-11(9)20/h1-3,6H,4-5H2,(H,21,22)(H2,18,19,20,23)

InChIKey:

KJPHDCMBIHOWFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C(=O)O
ACDLabs 12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(c2)C(F)(F)F
CACTVS 3.370	OC(=O)C1=C(CCc2cccc(c2)C(F)(F)F)C(=O)NC(=O)N1

Name:

2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

ChEMBL:

CHEMBL3990140

ZINC:

ZINC000095920705

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).