BioLiP

PDB

BioLiP

PDB CCD ID:

IU8

Number of entries in BioLiP:

Chemical formula:

C18 H15 F3 N2 O

InChI:

InChI=1S/C18H15F3N2O/c1-2-17(24)23-10-12-5-3-8-16(15(12)11-23)22-14-7-4-6-13(9-14)18(19,20)21/h3-11,22H,2H2,1H3

InChIKey:

JSSSFVLCUIFJEP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	FC(F)(F)c1cc(ccc1)Nc1cccc2cn(cc21)C(=O)CC
OpenEye OEToolkits 3.1.0.0	CCC(=O)n1cc2cccc(c2c1)Nc3cccc(c3)C(F)(F)F
CACTVS 3.385	CCC(=O)n1cc2cccc(Nc3cccc(c3)C(F)(F)F)c2c1

Name:

1-{4-[3-(trifluoromethyl)anilino]-2H-isoindol-2-yl}propan-1-one;
1-{4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindol-2-yl}prop-2-en-1-one, bound form

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).