BioLiP

PDB

BioLiP

PDB CCD ID:

XVK

Number of entries in BioLiP:

Chemical formula:

C21 H28 F2 N4

InChI:

InChI=1S/C21H28F2N4/c1-15-11-18(25-20(24)12-15)4-3-17-13-16(14-19(22)21(17)23)5-6-27-9-7-26(2)8-10-27/h11-14H,3-10H2,1-2H3,(H2,24,25)

InChIKey:

DKLAHKWNKRMLJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1cc(nc(N)c1)CCc1cc(CCN2CCN(C)CC2)cc(F)c1F
CACTVS 3.385	CN1CCN(CC1)CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 2.0.7	Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCN3CCN(CC3)C

Name:

6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}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).