BioLiP

PDB

BioLiP

PDB CCD ID:

XVU

Number of entries in BioLiP:

Chemical formula:

C18 H23 F2 N3

InChI:

InChI=1S/C18H23F2N3/c1-12-8-15(22-17(21)9-12)5-4-14-10-13(6-7-23(2)3)11-16(19)18(14)20/h8-11H,4-7H2,1-3H3,(H2,21,22)

InChIKey:

MBWOXMLBCLMUMJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
OpenEye OEToolkits 2.0.7	Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCN(C)C
CACTVS 3.385	CN(C)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1

Name:

6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-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).