Chemical Components in the PDB

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WAE : Summary

Code

WAE

One-letter code

X

Molecule name

N-(2,6-dimethylphenyl)methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2,6-dimethylphenyl)methanesulfonamide
OpenEye OEToolkits 2.0.7 ~{N}-(2,6-dimethylphenyl)methanesulfonamide

Formula

C9 H13 N O2 S

Formal charge

0

Molecular weight

199.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(C)(=O)Nc1c(C)cccc1C
SMILES CACTVS 3.385 Cc1cccc(C)c1N[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1NS(=O)(=O)C)C
Canonical SMILES CACTVS 3.385 Cc1cccc(C)c1N[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1NS(=O)(=O)C)C

IUPAC InChI

InChI=1S/C9H13NO2S/c1-7-5-4-6-8(2)9(7)10-13(3,11)12/h4-6,10H,1-3H3

IUPAC InChI key

CLMPXVSJALKBTQ-UHFFFAOYSA-N
WAE

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned