BioLiP

PDB

BioLiP

PDB CCD ID:

K7U

Number of entries in BioLiP:

Chemical formula:

C12 H13 F2 N3

InChI:

InChI=1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16)

InChIKey:

OJUWVNWEQOIPOJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1cc(nc(N)c1)C#CCN1CC(F)(F)C1
OpenEye OEToolkits 2.0.7	Cc1cc(nc(c1)N)C#CCN2CC(C2)(F)F
CACTVS 3.385	Cc1cc(N)nc(c1)C#CCN2CC(F)(F)C2

Name:

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

ChEMBL:

CHEMBL5192809

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).