Chemical Components in the PDB

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NES : Summary

Code

NES

One-letter code

X

Molecule name

2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULFONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}ethanesulfonic acid
OpenEye OEToolkits 1.5.0 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid

Formula

C6 H15 N O6 S

Formal charge

0

Molecular weight

229.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)CCNC(CO)(CO)CO
SMILES CACTVS 3.341 OCC(CO)(CO)NCC[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CS(=O)(=O)O)NC(CO)(CO)CO
Canonical SMILES CACTVS 3.341 OCC(CO)(CO)NCC[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CS(=O)(=O)O)NC(CO)(CO)CO

IUPAC InChI

InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)

IUPAC InChI key

JOCBASBOOFNAJA-UHFFFAOYSA-N
NES

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-03-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned