BioLiP

PDB

BioLiP

PDB CCD ID:

K8O

Number of entries in BioLiP:

Chemical formula:

C14 H17 F2 N3

InChI:

InChI=1S/C14H17F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,4-8H2,1H3,(H2,17,18)

InChIKey:

SHKLMOHQZBDLIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1cc(C#CCN2CCC(F)(F)CC2)nc(N)c1
OpenEye OEToolkits 2.0.7	Cc1cc(nc(c1)N)C#CCN2CCC(CC2)(F)F
CACTVS 3.385	Cc1cc(N)nc(c1)C#CCN2CCC(F)(F)CC2

Name:

6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine

ChEMBL:

CHEMBL5188800

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).