BioLiP

PDB

BioLiP

PDB CCD ID:

EFI

Number of entries in BioLiP:

Chemical formula:

C16 H18 F3 N3

InChI:

InChI=1S/C16H18F3N3/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/h2,4-5,7,11,14-15,21H,1,3,6,8-9H2/t11-,14+,15-/m1/s1

InChIKey:

GERZPMVLKADKPE-BYCMXARLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)N[C@@H]2CCC[C@H]3[C@@H]2CN(C3)C#N)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1cccc(N[CH]2CCC[CH]3CN(C[CH]23)C#N)c1
CACTVS 3.385	FC(F)(F)c1cccc(N[C@@H]2CCC[C@@H]3CN(C[C@H]23)C#N)c1
ACDLabs 12.01	FC(F)(F)c1cc(ccc1)NC1CCCC2CN(CC21)C#N
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)NC2CCCC3C2CN(C3)C#N)C(F)(F)F

Name:

(3aR,4R,7aS)-4-[3-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile

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).