BioLiP

PDB

BioLiP

PDB CCD ID:

A1CN2

Number of entries in BioLiP:

Chemical formula:

C17 H21 F2 N3 O

InChI:

InChI=1S/C17H21F2N3O/c1-11-6-13(21-16(20)7-11)10-23-15-9-12(4-5-22(2)3)8-14(18)17(15)19/h6-9H,4-5,10H2,1-3H3,(H2,20,21)

InChIKey:

QWNQCAZGJZKYRU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN(C)C
ACDLabs 14.52	Cc1cc(COc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
CACTVS 3.385	CN(C)CCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1

Name:

6-({5-[2-(dimethylamino)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).