Chemical Components in the PDB

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AUD : Summary

Code

AUD

One-letter code

X

Molecule name

Acesulfame

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methyl-2H-1,2lambda~6~,3-oxathiazine-2,2,4(3H)-trione
OpenEye OEToolkits 2.0.6 6-methyl-2,2-bis(oxidanylidene)-1,2,3-oxathiazin-4-one

Formula

C4 H5 N O4 S

Formal charge

0

Molecular weight

163.152 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC=1OS(=O)(=O)NC(=O)C=1
SMILES CACTVS 3.385 CC1=CC(=O)N[S](=O)(=O)O1
SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)NS(=O)(=O)O1
Canonical SMILES CACTVS 3.385 CC1=CC(=O)N[S](=O)(=O)O1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)NS(=O)(=O)O1

IUPAC InChI

InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)

IUPAC InChI key

YGCFIWIQZPHFLU-UHFFFAOYSA-N
AUD

wwPDB Information

Atom count

15 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-25

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned