BioLiP

PDB

BioLiP

PDB CCD ID:

HV6

Number of entries in BioLiP:

Chemical formula:

C12 H9 F5 O4

InChI:

InChI=1S/C12H9F5O4/c1-21-6-2-3-7(8(18)4-6)9(19)5-10(20)11(13,14)12(15,16)17/h2-5,18,20H,1H3/b10-5-

InChIKey:

HJUNXFPAHTVVSW-YHYXMXQVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1)O)C(=O)C=C(C(C(F)(F)F)(F)F)O
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1)O)C(=O)/C=C(/C(C(F)(F)F)(F)F)\O
CACTVS 3.385	COc1ccc(c(O)c1)C(=O)\C=C(O)\C(F)(F)C(F)(F)F
CACTVS 3.385	COc1ccc(c(O)c1)C(=O)C=C(O)C(F)(F)C(F)(F)F

Name:

(Z)-4,4,5,5,5-pentakis(fluoranyl)-1-(4-methoxy-2-oxidanyl-phenyl)-3-oxidanyl-pent-2-en-1-one

ChEMBL:

CHEMBL4792929

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).