Chemical Components in the PDB

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TGX : Summary

Code

TGX

One-letter code

X

Molecule name

7-methyl-2H-1,4-benzothiazin-3(4H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 7-methyl-2H-1,4-benzothiazin-3(4H)-one
OpenEye OEToolkits 1.7.6 7-methyl-4H-1,4-benzothiazin-3-one

Formula

C9 H9 N O S

Formal charge

0

Molecular weight

179.239 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1Nc2c(SC1)cc(cc2)C
SMILES CACTVS 3.385 Cc1ccc2NC(=O)CSc2c1
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1)SCC(=O)N2
Canonical SMILES CACTVS 3.385 Cc1ccc2NC(=O)CSc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1)SCC(=O)N2

IUPAC InChI

InChI=1S/C9H9NOS/c1-6-2-3-7-8(4-6)12-5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)

IUPAC InChI key

ODJQMWDFNLNCTM-UHFFFAOYSA-N
TGX

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-12

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned