BioLiP

PDB

BioLiP

PDB CCD ID:

F2W

Number of entries in BioLiP:

Chemical formula:

C12 H18 N O2

InChI:

InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3/p+1

InChIKey:

TXPPKWZEHFNZOE-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2CC[NH+](C)Cc2cc1OC
OpenEye OEToolkits 2.0.6	C[NH+]1CCc2cc(c(cc2C1)OC)OC

Name:

6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium

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).