BioLiP

PDB

BioLiP

PDB CCD ID:

RO0

Number of entries in BioLiP:

Chemical formula:

C33 H38 N2 O5

InChI:

InChI=1S/C33H38N2O5/c1-36-29-9-7-6-8-25(29)23-12-14-35(15-13-23)21-24-20-34-28(16-22-10-11-30(37-2)31(17-22)38-3)27-19-33(40-5)32(39-4)18-26(24)27/h6-11,17-20,23H,12-16,21H2,1-5H3

InChIKey:

DJEGOJNHRNRMHS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1ccccc1C2CCN(CC2)Cc3cnc(c4c3cc(c(c4)OC)OC)Cc5ccc(c(c5)OC)OC
CACTVS 3.341	COc1ccc(Cc2ncc(CN3CCC(CC3)c4ccccc4OC)c5cc(OC)c(OC)cc25)cc1OC
ACDLabs 10.04	O(c1ccc(cc1OC)Cc3ncc(c2cc(OC)c(OC)cc23)CN5CCC(c4ccccc4OC)CC5)C

Name:

1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYPHENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE;
ISOQUINOLINE DERIVATIVE PA-082

ZINC:

ZINC000024777538

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).