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8YW : Summary

Code

8YW

One-letter code

X

Molecule name

~{N}-[(2~{R})-2-(4-nitrophenyl)-2-oxidanyl-ethyl]-1,3-benzodioxole-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[(2~{R})-2-(4-nitrophenyl)-2-oxidanyl-ethyl]-1,3-benzodioxole-5-carboxamide

Formula

C16 H14 N2 O6

Formal charge

0

Molecular weight

330.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH](CNC(=O)c1ccc2OCOc2c1)c3ccc(cc3)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(CNC(=O)c2ccc3c(c2)OCO3)O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 O[C@@H](CNC(=O)c1ccc2OCOc2c1)c3ccc(cc3)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1[C@H](CNC(=O)c2ccc3c(c2)OCO3)O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C16H14N2O6/c19-13(10-1-4-12(5-2-10)18(21)22)8-17-16(20)11-3-6-14-15(7-11)24-9-23-14/h1-7,13,19H,8-9H2,(H,17,20)/t13-/m0/s1

IUPAC InChI key

GNQZCOZNCNCXMO-ZDUSSCGKSA-N
8YW

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-27

Last modified at

2017-11-10

Status

Released

Obsoleted

Not Assigned