BioLiP

PDB

BioLiP

PDB CCD ID:

A1CN5

Number of entries in BioLiP:

Chemical formula:

C18 H21 F2 N3 O

InChI:

InChI=1S/C18H21F2N3O/c1-12-7-14(22-17(21)8-12)11-24-16-10-13(9-15(19)18(16)20)3-6-23-4-2-5-23/h7-10H,2-6,11H2,1H3,(H2,21,22)

InChIKey:

KHLLKNKFIJEKJT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC3
ACDLabs 14.52	Cc1cc(nc(N)c1)COc1cc(CCN2CCC2)cc(F)c1F
CACTVS 3.385	Cc1cc(N)nc(COc2cc(CCN3CCC3)cc(F)c2F)c1

Name:

6-({5-[2-(azetidin-1-yl)ethyl]-2,3-difluorophenoxy}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).