Chemical Components in the PDB

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Q77 : Summary

Code

Q77

One-letter code

X

Molecule name

5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

Systematic names

ProgramVersionName
ACDLabs 12.01 5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
OpenEye OEToolkits 2.0.7 5,7-dimethyl-1,1-bis(oxidanylidene)-4~{H}-1$l^{6},2,4-benzothiadiazin-3-one

Formula

C9 H10 N2 O3 S

Formal charge

0

Molecular weight

226.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc2c(c(C)c1)NC(NS2(=O)=O)=O
SMILES CACTVS 3.385 Cc1cc(C)c2NC(=O)N[S](=O)(=O)c2c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c2c(c1)S(=O)(=O)NC(=O)N2)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)c2NC(=O)N[S](=O)(=O)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c2c(c1)S(=O)(=O)NC(=O)N2)C

IUPAC InChI

InChI=1S/C9H10N2O3S/c1-5-3-6(2)8-7(4-5)15(13,14)11-9(12)10-8/h3-4H,1-2H3,(H2,10,11,12)

IUPAC InChI key

OLDBDPLNTRFOOO-UHFFFAOYSA-N
Q77

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-27

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned