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Summary Geometry Related PDB entries

A1EL6

Summary

Name:	[(1~{S})-1-[1,4-dimethoxy-8-nitroso-5-(oxidanylamino)naphthalen-2-yl]-2,2-dimethyl-but-3-enyl] furan-2-carboxylate
Formula:	C23 H24 N2 O7
Formal charge:	0
Formula weight:	440.446 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[(1~{S})-1-[1,4-dimethoxy-8-nitroso-5-(oxidanylamino)naphthalen-2-yl]-2,2-dimethyl-but-3-enyl] furan-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H24N2O7/c1-6-23(2,3)21(32-22(26)16-8-7-11-31-16)13-12-17(29-4)18-14(24-27)9-10-15(25-28)19(18)20(13)30-5/h6-12,21,24,27H,1H2,2-5H3/t21-/m1/s1
InChIKey	InChI	1.06	WUXGQZUWKGBOKK-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc([C@@H](OC(=O)c2occc2)C(C)(C)C=C)c(OC)c3c(ccc(NO)c13)N=O
SMILES	CACTVS	3.385	COc1cc([CH](OC(=O)c2occc2)C(C)(C)C=C)c(OC)c3c(ccc(NO)c13)N=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C=C)[C@@H](c1cc(c2c(ccc(c2c1OC)N=O)NO)OC)OC(=O)c3ccco3
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C=C)C(c1cc(c2c(ccc(c2c1OC)N=O)NO)OC)OC(=O)c3ccco3

247947

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