Chemical Components in the PDB

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B5D : Summary

Code

B5D

One-letter code

X

Molecule name

(3S)-7-chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide

Systematic names

ProgramVersionName
ACDLabs 11.02 (3S)-7-chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
OpenEye OEToolkits 1.6.1 (3S)-7-chloro-3-methyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide

Formula

C8 H9 Cl N2 O2 S

Formal charge

0

Molecular weight

232.687 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 Clc1ccc2c(c1)S(=O)(=O)NC(N2)C
SMILES CACTVS 3.352 C[CH]1Nc2ccc(Cl)cc2[S](=O)(=O)N1
SMILES OpenEye OEToolkits 1.7.0 CC1Nc2ccc(cc2S(=O)(=O)N1)Cl
Canonical SMILES CACTVS 3.352 C[C@H]1Nc2ccc(Cl)cc2[S](=O)(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@H]1Nc2ccc(cc2S(=O)(=O)N1)Cl

IUPAC InChI

InChI=1S/C8H9ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-5,10-11H,1H3/t5-/m0/s1

IUPAC InChI key

VZRNTCHTJRLTMU-YFKPBYRVSA-N
B5D

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned