BioLiP

PDB

BioLiP

PDB CCD ID:

A1JCO

Number of entries in BioLiP:

Chemical formula:

C16 H10 F3 N O3

InChI:

InChI=1S/C16H10F3NO3/c17-16(18,19)13-3-1-2-12(10-13)15(21)9-6-11-4-7-14(8-5-11)20(22)23/h1-10H

InChIKey:

ATSHMFNBWPTQLJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(F)(F)F)C(=O)C=Cc2ccc(cc2)N(=O)=O
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(F)(F)F)C(=O)/C=C/c2ccc(cc2)N(=O)=O
CACTVS 3.385	FC(F)(F)c1cccc(c1)C(=O)C=Cc2ccc(cc2)[N](=O)=O
CACTVS 3.385	FC(F)(F)c1cccc(c1)C(=O)\C=C\c2ccc(cc2)[N](=O)=O

Name:

(~{E})-3-(4-nitrophenyl)-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).