BioLiP

PDB

BioLiP

PDB CCD ID:

V80

Number of entries in BioLiP:

Chemical formula:

C17 H22 F2 N4

InChI:

InChI=1S/C17H22F2N4/c1-11-8-14(22-17(20)21-11)5-4-13-9-12(6-7-23(2)3)10-15(18)16(13)19/h8-10H,4-7H2,1-3H3,(H2,20,21,22)

InChIKey:

VWQYXRPMXXUGAZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)CCc1cc(F)c(F)c(CCc2cc(C)nc(N)n2)c1
ACDLabs 12.01	Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)n1
OpenEye OEToolkits 2.0.7	Cc1cc(nc(n1)N)CCc2cc(cc(c2F)F)CCN(C)C

Name:

4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-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).