Chemical Components in the PDB

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MES : Summary

Code

MES

One-letter code

X

Molecule name

2-(N-MORPHOLINO)-ETHANESULFONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-morpholin-4-ium-4-ylethanesulfonate
OpenEye OEToolkits 1.5.0 2-morpholin-4-ium-4-ylethanesulfonate

Formula

C6 H13 N O4 S

Formal charge

0

Molecular weight

195.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]S(=O)(=O)CC[NH+]1CCOCC1
SMILES CACTVS 3.341 [O-][S](=O)(=O)CC[NH+]1CCOCC1
SMILES OpenEye OEToolkits 1.5.0 C1COCC[NH+]1CCS(=O)(=O)[O-]
Canonical SMILES CACTVS 3.341 [O-][S](=O)(=O)CC[NH+]1CCOCC1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1COCC[NH+]1CCS(=O)(=O)[O-]

IUPAC InChI

InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

IUPAC InChI key

SXGZJKUKBWWHRA-UHFFFAOYSA-N
MES

wwPDB Information

Atom count

25 (12 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