BioLiP

PDB

BioLiP

PDB CCD ID:

DEH

Number of entries in BioLiP:

Chemical formula:

C19 H18 N O4

InChI:

InChI=1S/C19H17NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,7-10,21H,5-6H2,1-2H3/p+1

InChIKey:

DRAPVRZDBZHUPL-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc2cc3c4cc(O)c(OC)cc4CC[n+]3cc2c1O
ACDLabs 10.04	Oc4cc3c2cc1ccc(OC)c(O)c1c[n+]2CCc3cc4OC
OpenEye OEToolkits 1.5.0	COc1ccc2cc-3[n+](cc2c1O)CCc4c3cc(c(c4)OC)O

Name:

2,9-dihydroxy-3,10-dimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium

ZINC:

ZINC000013509022

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).