BioLiP

PDB

BioLiP

PDB CCD ID:

XE0

Number of entries in BioLiP:

Chemical formula:

C13 H9 Cl2 F3 N2 O

InChI:

InChI=1S/C13H9Cl2F3N2O/c14-8-3-1-7(10(15)5-8)2-4-9-6-11(13(16,17)18)20-12(21)19-9/h1,3,5-6H,2,4H2,(H,19,20,21)

InChIKey:

IBPXEUWFSZDIPG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 CACTVS 3.385	Oc1nc(CCc2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Cl)Cl)CCc2cc(nc(n2)O)C(F)(F)F

Name:

4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol

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).