BioLiP

PDB

BioLiP

PDB CCD ID:

XDU

Number of entries in BioLiP:

Chemical formula:

C13 H7 Cl2 F3 N2 O

InChI:

InChI=1S/C13H7Cl2F3N2O/c14-8-3-1-7(10(15)5-8)2-4-9-6-11(13(16,17)18)20-12(21)19-9/h1-6H,(H,19,20,21)/b4-2+

InChIKey:

MMOUYBCDJMEUFG-DUXPYHPUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Cl)Cl)C=Cc2cc(nc(n2)O)C(F)(F)F
CACTVS 3.385	Oc1nc(\C=C\c2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F
ACDLabs 12.01	Oc1nc(/C=C/c2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F
CACTVS 3.385	Oc1nc(C=Cc2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Cl)Cl)/C=C/c2cc(nc(n2)O)C(F)(F)F

Name:

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

ChEMBL:

CHEMBL1308276

ZINC:

ZINC000004954956

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).