BioLiP

PDB

BioLiP

PDB CCD ID:

7S9

Number of entries in BioLiP:

Chemical formula:

C17 H24 N4

InChI:

InChI=1S/C17H24N4/c1-13-8-16(20-17(18)9-13)5-4-14-10-15(12-19-11-14)6-7-21(2)3/h8-12H,4-7H2,1-3H3,(H2,18,20)

InChIKey:

DKMOHXHCZRXLEY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)CCc1cncc(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6	Cc1cc(nc(c1)N)CCc2cc(cnc2)CCN(C)C

Name:

6-[2-[5-[2-(dimethylamino)ethyl]pyridin-3-yl]ethyl]-4-methyl-pyridin-2-amine

ZINC:

ZINC000261090484

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).