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Summary Geometry Related PDB entries

G2E

Summary

Name:	(7~{R})-1'-pentylspiro[6~{H}-furo[3,2-f][1,3]benzodioxole-7,3'-indole]-2'-one
Formula:	C21 H21 N O4
Formal charge:	0
Formula weight:	351.396 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(7~{R})-1'-pentylspiro[6~{H}-furo[3,2-f][1,3]benzodioxole-7,3'-indole]-2'-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H21NO4/c1-2-3-6-9-22-16-8-5-4-7-14(16)21(20(22)23)12-24-17-11-19-18(10-15(17)21)25-13-26-19/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3/t21-/m1/s1
InChIKey	InChI	1.03	PHMRUZIIERITEP-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCN1C(=O)[C@]2(COc3cc4OCOc4cc23)c5ccccc15
SMILES	CACTVS	3.385	CCCCCN1C(=O)[C]2(COc3cc4OCOc4cc23)c5ccccc15
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCN1c2ccccc2[C@]3(C1=O)COc4c3cc5c(c4)OCO5
SMILES	OpenEye OEToolkits	2.0.7	CCCCCN1c2ccccc2C3(C1=O)COc4c3cc5c(c4)OCO5

222415

數據於2024-07-10公開中

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