Chemical Components in the PDB

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UVA : Summary

Code

UVA

One-letter code

X

Molecule name

N-methyl-2-(methylsulfonyl)aniline

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-2-(methylsulfonyl)aniline
OpenEye OEToolkits 2.0.7 ~{N}-methyl-2-methylsulfonyl-aniline

Formula

C8 H11 N O2 S

Formal charge

0

Molecular weight

185.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(S(C)(=O)=O)c(NC)cc1
SMILES CACTVS 3.385 CNc1ccccc1[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CNc1ccccc1S(=O)(=O)C
Canonical SMILES CACTVS 3.385 CNc1ccccc1[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CNc1ccccc1S(=O)(=O)C

IUPAC InChI

InChI=1S/C8H11NO2S/c1-9-7-5-3-4-6-8(7)12(2,10)11/h3-6,9H,1-2H3

IUPAC InChI key

YLDKGNWSSXYUAH-UHFFFAOYSA-N
UVA

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-02

Last modified at

2020-06-12

Status

Released

Obsoleted

Not Assigned