BioLiP

PDB

BioLiP

PDB CCD ID:

4X8

Number of entries in BioLiP:

Chemical formula:

C16 H20 N4

InChI:

InChI=1S/C16H20N4/c1-11-14(17)5-7-19-16(11)10-20-8-6-12-3-2-4-15(18)13(12)9-20/h2-5,7H,6,8-10,18H2,1H3,(H2,17,19)

InChIKey:

HNIXXQJEZDAUFJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(N)ccnc1CN2CCc3cccc(N)c3C2
ACDLabs 12.01	C1N(Cc2c(C1)cccc2N)Cc3c(c(ccn3)N)C
OpenEye OEToolkits 1.9.2	Cc1c(ccnc1CN2CCc3cccc(c3C2)N)N

Name:

2-[(4-amino-3-methylpyridin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine

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).