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Summary Geometry Related PDB entries

A1JF0

Summary

Name:	7-[[4-[[(3,4-dimethoxyphenyl)methyl-methyl-amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one
Formula:	C28 H29 N O6
Formal charge:	0
Formula weight:	475.533 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-[[4-[[(3,4-dimethoxyphenyl)methyl-methyl-amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H29NO6/c1-29(16-21-8-11-25(32-2)27(12-21)33-3)15-19-4-6-20(7-5-19)18-34-23-9-10-24-22(17-30)13-28(31)35-26(24)14-23/h4-14,30H,15-18H2,1-3H3
InChIKey	InChI	1.06	YBBZJMHQEHMLDB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CN(C)Cc2ccc(COc3ccc4C(=CC(=O)Oc4c3)CO)cc2)cc1OC
SMILES	CACTVS	3.385	COc1ccc(CN(C)Cc2ccc(COc3ccc4C(=CC(=O)Oc4c3)CO)cc2)cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(Cc1ccc(cc1)COc2ccc3c(c2)OC(=O)C=C3CO)Cc4ccc(c(c4)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	CN(Cc1ccc(cc1)COc2ccc3c(c2)OC(=O)C=C3CO)Cc4ccc(c(c4)OC)OC

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