BioLiP

PDB

BioLiP

PDB CCD ID:

8DZ

Number of entries in BioLiP:

Chemical formula:

C31 H44 N2 O10

InChI:

InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3

InChIKey:

QVZCXCJXTMIDME-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)c3cc(c(c(c3)OC)OC)OC
ACDLabs 12.01	COc3cc(C(OCCCN2CCCN(CCCOC(=O)c1cc(c(c(c1)OC)OC)OC)CC2)=O)cc(c3OC)OC
CACTVS 3.385	COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2

Name:

(1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)

ChEMBL:

CHEMBL126075

DrugBank:

DB13715

ZINC:

ZINC000022454221

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).