Chemical Components in the PDB

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6BX : Summary

Code

6BX

One-letter code

X

Molecule name

(2S)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid
OpenEye OEToolkits 2.0.4 (2~{S})-3-morpholin-4-yl-2-oxidanyl-propane-1-sulfonic acid

Formula

C7 H15 N O5 S

Formal charge

0

Molecular weight

225.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(O)(CC(CN1CCOCC1)O)=O
SMILES CACTVS 3.385 O[CH](CN1CCOCC1)C[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.4 C1COCCN1CC(CS(=O)(=O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H](CN1CCOCC1)C[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 C1COCCN1C[C@@H](CS(=O)(=O)O)O

IUPAC InChI

InChI=1S/C7H15NO5S/c9-7(6-14(10,11)12)5-8-1-3-13-4-2-8/h7,9H,1-6H2,(H,10,11,12)/t7-/m0/s1

IUPAC InChI key

NUFBIAUZAMHTSP-ZETCQYMHSA-N
6BX

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

2016-03-04

Last modified at

2017-03-03

Status

Released

Obsoleted

Not Assigned