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PX7 : Summary

Code

PX7

One-letter code

X

Molecule name

4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
OpenEye OEToolkits 2.0.7 4-methyl-1,1-bis(oxidanylidene)-1$l^{6},2,4-benzothiadiazin-3-one

Formula

C8 H8 N2 O3 S

Formal charge

0

Molecular weight

212.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2S(c1ccccc1N(C2=O)C)(=O)=O
SMILES CACTVS 3.385 CN1C(=O)N[S](=O)(=O)c2ccccc12
SMILES OpenEye OEToolkits 2.0.7 CN1c2ccccc2S(=O)(=O)NC1=O
Canonical SMILES CACTVS 3.385 CN1C(=O)N[S](=O)(=O)c2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1c2ccccc2S(=O)(=O)NC1=O

IUPAC InChI

InChI=1S/C8H8N2O3S/c1-10-6-4-2-3-5-7(6)14(12,13)9-8(10)11/h2-5H,1H3,(H,9,11)

IUPAC InChI key

RQCMUVKZNMGOOY-UHFFFAOYSA-N
PX7

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-28

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned