BioLiP

PDB

BioLiP

PDB CCD ID:

ROU

Number of entries in BioLiP:

Chemical formula:

C15 H10 F6 N2 O4

InChI:

InChI=1S/C15H10F6N2O4/c16-14(17,18)7-3-6(4-8(5-7)15(19,20)21)1-2-9-10(12(25)26)22-13(27)23-11(9)24/h3-5H,1-2H2,(H,25,26)(H2,22,23,24,27)

InChIKey:

STCWNIVPPBDNGW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)C1=C(CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)NC(=O)N1
ACDLabs 12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.7.6	c1c(cc(cc1C(F)(F)F)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C(=O)O

Name:

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

ChEMBL:

CHEMBL3990077

ZINC:

ZINC000095920648

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).