Chemical Components in the PDB

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BOW : Summary

Code

BOW

One-letter code

X

Molecule name

octyl sulfamate

Systematic names

ProgramVersionName
ACDLabs 11.02 octyl sulfamate
OpenEye OEToolkits 1.6.1 octyl sulfamate

Formula

C8 H19 N O3 S

Formal charge

0

Molecular weight

209.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=S(=O)(OCCCCCCCC)N
SMILES CACTVS 3.352 CCCCCCCCO[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCOS(=O)(=O)N
Canonical SMILES CACTVS 3.352 CCCCCCCCO[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCOS(=O)(=O)N

IUPAC InChI

InChI=1S/C8H19NO3S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H2,9,10,11)

IUPAC InChI key

ZXWAFSSPWCHAJT-UHFFFAOYSA-N
BOW

wwPDB Information

Atom count

32 (13 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