BioLiP

PDB

BioLiP

PDB CCD ID:

A1CN8

Number of entries in BioLiP:

Chemical formula:

C20 H24 F3 N3 O

InChI:

InChI=1S/C20H24F3N3O/c1-13-8-16(25-19(24)9-13)12-27-18-11-14(10-17(22)20(18)23)2-5-26-6-3-15(21)4-7-26/h8-11,15H,2-7,12H2,1H3,(H2,24,25)

InChIKey:

GHGQQKFMHOQYBB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Cc1cc(nc(N)c1)COc1cc(CCN2CCC(F)CC2)cc(F)c1F
OpenEye OEToolkits 3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC(CC3)F
CACTVS 3.385	Cc1cc(N)nc(COc2cc(CCN3CCC(F)CC3)cc(F)c2F)c1

Name:

6-({2,3-difluoro-5-[2-(4-fluoropiperidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine

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).