BioLiP

PDB

BioLiP

PDB CCD ID:

KL7

Number of entries in BioLiP:

Chemical formula:

C19 H25 F2 N3

InChI:

InChI=1S/C19H25F2N3/c1-13-11-15(23-18(22)12-13)7-8-16-17(20)9-6-14(19(16)21)5-4-10-24(2)3/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H2,22,23)

InChIKey:

MXQLPMXQTGKLHB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2c(ccc(c2F)CCCN(C)C)F
CACTVS 3.385	CN(C)CCCc1ccc(F)c(CCc2cc(C)cc(N)n2)c1F
ACDLabs 12.01	CN(C)CCCc1c(c(c(cc1)F)CCc2cc(cc(n2)N)C)F

Name:

6-(2-{3-[3-(dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine

ChEMBL:

CHEMBL4578540

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).