Chemical Components in the PDB

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MSB : Summary

Code

MSB

One-letter code

X

Molecule name

1-METHYLOXY-4-SULFONE-BENZENE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(dioxidosulfanyl)-4-methoxybenzene
OpenEye OEToolkits 1.5.0 1-methoxy-4-sulfino-benzene

Formula

C7 H8 O3 S

Formal charge

0

Molecular weight

172.202 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 4-(dioxidosulfanyl)phenyl methyl ether
SMILES CACTVS 3.341 COc1ccc(cc1)[SH](=O)=O
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)S(=O)=O
Canonical SMILES CACTVS 3.341 COc1ccc(cc1)[SH](=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)S(=O)=O

IUPAC InChI

InChI=1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5,11H,1H3

IUPAC InChI key

XUNSZADDFLWFOL-UHFFFAOYSA-N
MSB

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned