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Summary Geometry Related PDB entries

U00

Summary

Name:	3-(4-{3-[(3,4,5-trimethoxybenzoyl)oxy]propyl}-1,4-diazepan-1-yl)propyl 3,4-dimethoxy-5-[(4-nitrophenyl)methoxy]benzoate
Formula:	C37 H47 N3 O12
Formal charge:	0
Formula weight:	725.782 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	3-(4-{3-[(3,4,5-trimethoxybenzoyl)oxy]propyl}-1,4-diazepan-1-yl)propyl 3,4-dimethoxy-5-[(4-nitrophenyl)methoxy]benzoate
OpenEye OEToolkits	3.1.0.0	3-[4-[3-[3,4-dimethoxy-5-[(4-nitrophenyl)methoxy]phenyl]carbonyloxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1ccc(cc1)COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(OC)c(OC)c1
InChI	InChI	1.06	InChI=1S/C37H47N3O12/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
InChIKey	InChI	1.06	FYJNHJQOMBDFFA-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	3.1.0.0	COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)c3cc(c(c(c3)OCc4ccc(cc4)[N+](=O)[O-])OC)OC
SMILES	OpenEye OEToolkits	3.1.0.0	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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