BioLiP

PDB

BioLiP

PDB CCD ID:

A1CN6

Number of entries in BioLiP:

Chemical formula:

C20 H25 F2 N3 O

InChI:

InChI=1S/C20H25F2N3O/c1-14-9-16(24-19(23)10-14)13-26-18-12-15(11-17(21)20(18)22)5-8-25-6-3-2-4-7-25/h9-12H,2-8,13H2,1H3,(H2,23,24)

InChIKey:

GOHKMAPFFMZNEQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCCCC3
ACDLabs 14.52	Cc1cc(nc(N)c1)COc1cc(CCN2CCCCC2)cc(F)c1F
CACTVS 3.385	Cc1cc(N)nc(COc2cc(CCN3CCCCC3)cc(F)c2F)c1

Name:

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