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Summary Geometry Related PDB entries

7YC

Summary

Name:	(E)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile
Formula:	C14 H13 N3 O6
Formal charge:	0
Formula weight:	319.27 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(~{E})-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H13N3O6/c15-7-10(14(20)16-2-1-3-23-8-16)4-9-5-11(17(21)22)13(19)12(18)6-9/h4-6,18-19H,1-3,8H2/b10-4+
InChIKey	InChI	1.03	YQUZHVFIMWTUKR-ONNFQVAWSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(\C=C(/C#N)C(=O)N2CCCOC2)cc(c1O)[N+]([O-])=O
SMILES	CACTVS	3.385	Oc1cc(C=C(C#N)C(=O)N2CCCOC2)cc(c1O)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1c(cc(c(c1[N+](=O)[O-])O)O)/C=C(\C#N)/C(=O)N2CCCOC2
SMILES	OpenEye OEToolkits	2.0.6	c1c(cc(c(c1[N+](=O)[O-])O)O)C=C(C#N)C(=O)N2CCCOC2

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