BioLiP

PDB

BioLiP

PDB CCD ID:

JZV

Number of entries in BioLiP:

Chemical formula:

C20 H19 F3 N2 O4

InChI:

InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13-,25-18+

InChIKey:

ONCZDRURRATYFI-KEEMFBDKSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CON=C(C(=O)OC)c1ccccc1CON=C(C)c2cccc(c2)C(F)(F)F
OpenEye OEToolkits 1.7.0	C/C(=N/OCc1ccccc1/C(=N\OC)/C(=O)OC)/c2cccc(c2)C(F)(F)F
OpenEye OEToolkits 1.7.0	CC(=NOCc1ccccc1C(=NOC)C(=O)OC)c2cccc(c2)C(F)(F)F
CACTVS 3.352	CO\N=C(C(=O)OC)/c1ccccc1CO\N=C(C)/c2cccc(c2)C(F)(F)F

Name:

methyl (2E)-(methoxyimino)(2-{[({(1Z)-1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)ethanoate

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).