BioLiP

PDB

BioLiP

PDB CCD ID:

K9C

Number of entries in BioLiP:

Chemical formula:

C10 H13 N3

InChI:

InChI=1S/C10H13N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,5H2,1-2H3,(H2,11,13)

InChIKey:

NNABKXZKYMQGRR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1cc(C#CCNC)nc(N)c1
OpenEye OEToolkits 2.0.7	Cc1cc(nc(c1)N)C#CCNC
CACTVS 3.385	CNCC#Cc1cc(C)cc(N)n1

Name:

4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine

ChEMBL:

CHEMBL5176637

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).