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Summary Geometry Related PDB entries

M6X

Summary

Name:	N~3~,N~3~-bis[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-beta-alaninamide
Formula:	C19 H20 N2 O6
Formal charge:	0
Formula weight:	372.372 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~3~,N~3~-bis[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-beta-alaninamide
OpenEye OEToolkits	2.0.7	3-[bis(1,3-benzodioxol-5-ylmethyl)amino]-~{N}-oxidanyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	ONC(=O)CCN(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1
InChI	InChI	1.03	InChI=1S/C19H20N2O6/c22-19(20-23)5-6-21(9-13-1-3-15-17(7-13)26-11-24-15)10-14-2-4-16-18(8-14)27-12-25-16/h1-4,7-8,23H,5-6,9-12H2,(H,20,22)
InChIKey	InChI	1.03	BSWWAZYKBXDQTA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ONC(=O)CCN(Cc1ccc2OCOc2c1)Cc3ccc4OCOc4c3
SMILES	CACTVS	3.385	ONC(=O)CCN(Cc1ccc2OCOc2c1)Cc3ccc4OCOc4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1CN(CCC(=O)NO)Cc3ccc4c(c3)OCO4)OCO2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1CN(CCC(=O)NO)Cc3ccc4c(c3)OCO4)OCO2

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