BioLiP

PDB

BioLiP

PDB CCD ID:

A1JC6

Number of entries in BioLiP:

Chemical formula:

C16 H10 F3 N O3

InChI:

InChI=1S/C16H10F3NO3/c17-16(18,19)13-5-2-4-12(10-13)15(21)8-7-11-3-1-6-14(9-11)20(22)23/h1-10H/q+1/b8-7+

InChIKey:

GCEMMXIJRGJSRR-BQYQJAHWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)[N+](=O)=O)C=CC(=O)c2cccc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)[N+](=O)=O)/C=C/C(=O)c2cccc(c2)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1cccc(c1)C(=O)\C=C\c2cccc(c2)[N+](=O)=O
CACTVS 3.385	FC(F)(F)c1cccc(c1)C(=O)C=Cc2cccc(c2)[N+](=O)=O

Name:

(~{E})-3-[3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-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).