BioLiP

PDB

BioLiP

PDB CCD ID:

E8Y

Number of entries in BioLiP:

Chemical formula:

C16 H12 F3 N3

InChI:

InChI=1S/C16H12F3N3/c17-16(18,19)12-4-2-5-13(7-12)21-15-6-1-3-11-8-22(10-20)9-14(11)15/h1-7,21H,8-9H2

InChIKey:

YMCWQMXCTIOSFB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1cccc(Nc2cccc3CN(Cc23)C#N)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Nc2cccc3c2CN(C3)C#N)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1cc(ccc1)Nc1cccc2CN(Cc21)C#N

Name:

4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile

ChEMBL:

CHEMBL5394226

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).