BioLiP

PDB

BioLiP

PDB CCD ID:

O5X

Number of entries in BioLiP:

Chemical formula:

C12 H17 N3

InChI:

InChI=1S/C12H17N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,5,7H2,1-3H3,(H2,13,14)

InChIKey:

SWAXYJVGMJZMLB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)CCC#Cc1cc(C)cc(N)n1
OpenEye OEToolkits 2.0.7	Cc1cc(nc(c1)N)C#CCCN(C)C
ACDLabs 12.01	Cc1cc(C#CCCN(C)C)nc(N)c1

Name:

6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine

ChEMBL:

CHEMBL5175065

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).