BioLiP

PDB

BioLiP

PDB CCD ID:

XVF

Number of entries in BioLiP:

Chemical formula:

C20 H27 F2 N3

InChI:

InChI=1S/C20H27F2N3/c1-4-25(5-2)9-8-15-12-16(20(22)18(21)13-15)6-7-17-10-14(3)11-19(23)24-17/h10-13H,4-9H2,1-3H3,(H2,23,24)

InChIKey:

VTBBOQXEUODKIN-UHFFFAOYSA-N

SMILES:

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

Name:

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