Chemical Components in the PDB

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5VJ : Summary

Code

5VJ

One-letter code

X

Molecule name

6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide

Formula

C12 H9 N O2 S

Formal charge

0

Molecular weight

231.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=[S]1(=O)Nc2ccccc2c3ccccc13
SMILES OpenEye OEToolkits 2.0.4 c1ccc2c(c1)-c3ccccc3S(=O)(=O)N2
Canonical SMILES CACTVS 3.385 O=[S]1(=O)Nc2ccccc2c3ccccc13
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc2c(c1)-c3ccccc3S(=O)(=O)N2

IUPAC InChI

InChI=1S/C12H9NO2S/c14-16(15)12-8-4-2-6-10(12)9-5-1-3-7-11(9)13-16/h1-8,13H

IUPAC InChI key

HXNJMXAYTVQMJT-UHFFFAOYSA-N
5VJ

wwPDB Information

Atom count

25 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-09

Last modified at

2016-04-22

Status

Released

Obsoleted

Not Assigned