Chemical Components in the PDB

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IOS : Summary

Code

IOS

One-letter code

X

Molecule name

3-SULFOOXY-1H-INDOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 1H-indol-3-yl hydrogen sulfate
OpenEye OEToolkits 1.5.0 1H-indol-3-yl hydrogen sulfate

Formula

C8 H7 N O4 S

Formal charge

0

Molecular weight

213.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)Oc2c1ccccc1nc2
SMILES CACTVS 3.341 O[S](=O)(=O)Oc1c[nH]c2ccccc12
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
Canonical SMILES CACTVS 3.341 O[S](=O)(=O)Oc1c[nH]c2ccccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O

IUPAC InChI

InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)

IUPAC InChI key

BXFFHSIDQOFMLE-UHFFFAOYSA-N
IOS

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-07-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned