BioLiP

PDB

BioLiP

PDB CCD ID:

G7R

Number of entries in BioLiP:

Chemical formula:

C31 H36 N4 O6

InChI:

InChI=1S/C31H36N4O6/c1-36-24-8-7-19(13-25(24)37-2)9-11-32-31-33-23-17-29(41-6)28(40-5)16-22(23)30(34-31)35-12-10-20-14-26(38-3)27(39-4)15-21(20)18-35/h7-8,13-17H,9-12,18H2,1-6H3,(H,32,33,34)

InChIKey:

PPMZZFZYBXDSRH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)CCNc2nc3cc(c(cc3c(n2)N4CCc5cc(c(cc5C4)OC)OC)OC)OC
CACTVS 3.385	COc1ccc(CCNc2nc3cc(OC)c(OC)cc3c(n2)N4CCc5cc(OC)c(OC)cc5C4)cc1OC
ACDLabs 12.01	COc1ccc(cc1OC)CCNc1nc2cc(OC)c(OC)cc2c(n1)N1Cc2cc(OC)c(cc2CC1)OC

Name:

4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxyquinazolin-2-amine

ChEMBL:

CHEMBL2075048

ZINC:

ZINC000001533769

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).