BioLiP

PDB

BioLiP

PDB CCD ID:

XVO

Number of entries in BioLiP:

Chemical formula:

C17 H21 F2 N3

InChI:

InChI=1S/C17H21F2N3/c1-22(2)9-8-12-10-13(17(19)15(18)11-12)6-7-14-4-3-5-16(20)21-14/h3-5,10-11H,6-9H2,1-2H3,(H2,20,21)

InChIKey:

BZYINMFJDLIFGN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)CCc1cc(c(c(c1)F)F)CCc2cccc(n2)N
ACDLabs 12.01	Nc1cccc(CCc2cc(CCN(C)C)cc(F)c2F)n1
CACTVS 3.385	CN(C)CCc1cc(F)c(F)c(CCc2cccc(N)n2)c1

Name:

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

ChEMBL:

CHEMBL5500018

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).