Chemical Components in the PDB

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20J : Summary

Code

20J

One-letter code

X

Molecule name

7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide

Systematic names

ProgramVersionName
ACDLabs 12.01 7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide
OpenEye OEToolkits 1.7.6 7-chloranyl-3-methyl-2H-1$l^{6},2,4-benzothiadiazine 1,1-dioxide

Formula

C8 H7 Cl N2 O2 S

Formal charge

0

Molecular weight

230.671 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc2N=C(NS(=O)(=O)c2c1)C
SMILES CACTVS 3.385 CC1=Nc2ccc(Cl)cc2[S](=O)(=O)N1
SMILES OpenEye OEToolkits 1.7.6 CC1=Nc2ccc(cc2S(=O)(=O)N1)Cl
Canonical SMILES CACTVS 3.385 CC1=Nc2ccc(Cl)cc2[S](=O)(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=Nc2ccc(cc2S(=O)(=O)N1)Cl

IUPAC InChI

InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)

IUPAC InChI key

GDLBFKVLRPITMI-UHFFFAOYSA-N
20J

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-13

Last modified at

2013-09-20

Status

Released

Obsoleted

Not Assigned