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Summary Geometry Related PDB entries

AYR

Summary

Name:	(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one
Formula:	C17 H19 N O3
Formal charge:	0
Formula weight:	285.338 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one
OpenEye OEToolkits	2.0.6	(2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2,4-dien-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(c2ccc1OCOc1c2)=[C@H]C=[C@H]C(N3CCCCC3)=O
InChI	InChI	1.03	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
InChIKey	InChI	1.03	MXXWOMGUGJBKIW-YPCIICBESA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3
SMILES	CACTVS	3.385	O=C(C=CC=Cc1ccc2OCOc2c1)N3CCCCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc1C=CC=CC(=O)N3CCCCC3)OCO2

218500

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