Chemical Components in the PDB

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O48 : Summary

Code

O48

One-letter code

X

Molecule name

decyl sulfamate

Systematic names

ProgramVersionName
ACDLabs 11.02 decyl sulfamate
OpenEye OEToolkits 1.6.1 decyl sulfamate

Formula

C10 H23 N O3 S

Formal charge

0

Molecular weight

237.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=S(=O)(OCCCCCCCCCC)N
SMILES CACTVS 3.352 CCCCCCCCCCO[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCOS(=O)(=O)N
Canonical SMILES CACTVS 3.352 CCCCCCCCCCO[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCOS(=O)(=O)N

IUPAC InChI

InChI=1S/C10H23NO3S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-10H2,1H3,(H2,11,12,13)

IUPAC InChI key

JBKMRMOTMJVNML-UHFFFAOYSA-N
O48

wwPDB Information

Atom count

38 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned