BioLiP

PDB

BioLiP

PDB CCD ID:

A1JC8

Number of entries in BioLiP:

Chemical formula:

C17 H11 F3 O3

InChI:

InChI=1S/C17H11F3O3/c18-17(19,20)13-3-1-2-12(9-13)14(21)6-4-11-5-7-15-16(8-11)23-10-22-15/h1-10,22H/b6-4+

InChIKey:

FQIMIDFHNGYPLI-GQCTYLIASA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1cccc(c1)C(=O)C=Cc2ccc3[oH]coc3c2
CACTVS 3.385	FC(F)(F)c1cccc(c1)C(=O)/C=C/c2ccc3[oH]coc3c2
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(F)(F)F)C(=O)C=Cc2ccc3c(c2)OC=[OH]3
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(F)(F)F)C(=O)/C=C/c2ccc3c(c2)OC=[OH]3

Name:

(~{E})-3-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

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).