BioLiP

PDB

BioLiP

PDB CCD ID:

UDD

Number of entries in BioLiP:

Chemical formula:

C23 H20 F6 N4

InChI:

InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2

InChIKey:

XCJMUIWIEQFAQX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1ccc(cc1)N(c2cccnc2)C4CCN(c3ncc(cc3)C(F)(F)F)CC4
CACTVS 3.385	FC(F)(F)c1ccc(cc1)N(C2CCN(CC2)c3ccc(cn3)C(F)(F)F)c4cccnc4
OpenEye OEToolkits 1.9.2	c1cc(cnc1)N(c2ccc(cc2)C(F)(F)F)C3CCN(CC3)c4ccc(cn4)C(F)(F)F

Name:

N-[4-(trifluoromethyl)phenyl]-N-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyridin-3-amine

ChEMBL:

CHEMBL3104375

ZINC:

ZINC000095920787

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).