BioLiP

PDB

BioLiP

PDB CCD ID:

XVZ

Number of entries in BioLiP:

Chemical formula:

C16 H19 F2 N3

InChI:

InChI=1S/C16H19F2N3/c1-10-6-13(21-15(20)7-10)3-2-12-8-11(4-5-19)9-14(17)16(12)18/h6-9H,2-5,19H2,1H3,(H2,20,21)

InChIKey:

OQUWRANPJSGUGT-UHFFFAOYSA-N

SMILES:

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

Name:

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