BioLiP

PDB

BioLiP

PDB CCD ID:

A1CN7

Number of entries in BioLiP:

Chemical formula:

C18 H20 F3 N3 O

InChI:

InChI=1S/C18H20F3N3O/c1-11-4-14(23-17(22)5-11)10-25-16-7-12(6-15(20)18(16)21)2-3-24-8-13(19)9-24/h4-7,13H,2-3,8-10H2,1H3,(H2,22,23)

InChIKey:

SXEQIJRFMBCYEG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(N)nc(COc2cc(CCN3CC(F)C3)cc(F)c2F)c1
OpenEye OEToolkits 3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CC(C3)F
ACDLabs 14.52	Cc1cc(nc(N)c1)COc1cc(CCN2CC(F)C2)cc(F)c1F

Name:

6-({2,3-difluoro-5-[2-(3-fluoroazetidin-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).