BioLiP

PDB

BioLiP

PDB CCD ID:

EV1

Number of entries in BioLiP:

Chemical formula:

C20 H21 N O4

InChI:

InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3

InChIKey:

XQYZDYMELSJDRZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O(c1ccc(cc1OC)Cc3nccc2cc(OC)c(OC)cc23)C
OpenEye OEToolkits 1.6.1	COc1ccc(cc1OC)Cc2c3cc(c(cc3ccn2)OC)OC
CACTVS 3.352	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC

Name:

1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE;
Papaverine

ChEMBL:

CHEMBL19224

DrugBank:

DB01113

ZINC:

ZINC000000056555

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).