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Summary Geometry Related PDB entries

U00

Summary

Name:	3-[4-[3-[3,4-dimethoxy-5-[[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methoxy]phenyl]carbonyloxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate
Formula:	C37 H48 N3 O12
Formal charge:	0
Formula weight:	726.79 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[4-[3-[3,4-dimethoxy-5-[[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methoxy]phenyl]carbonyloxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C37H48N3O12/c1-45-30-21-27(22-31(46-2)34(30)48-4)36(41)50-19-7-15-38-13-6-14-39(18-17-38)16-8-20-51-37(42)28-23-32(47-3)35(49-5)33(24-28)52-25-26-9-11-29(12-10-26)40(43)44/h9-12,21-24H,6-8,13-20,25H2,1-5H3,(H,43,44)
InChIKey	InChI	1.06	FYGGONUIBVHTIS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OCc4ccc(cc4)[N](O)=O)c3)CC2
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OCc4ccc(cc4)[N](O)=O)c3)CC2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)c3cc(c(c(c3)OCc4ccc(cc4)[N](=O)O)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)c3cc(c(c(c3)OCc4ccc(cc4)[N](=O)O)OC)OC

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PDB entries from 2026-03-11

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