Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5TS : Summary

Code

5TS

One-letter code

X

Molecule name

5-(1,2-oxazol-5-yl)thiophene-2-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(1,2-oxazol-5-yl)thiophene-2-sulfonic acid
OpenEye OEToolkits 1.7.2 5-(1,2-oxazol-5-yl)thiophene-2-sulfonic acid

Formula

C7 H5 N O4 S2

Formal charge

0

Molecular weight

231.249 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)c2sc(c1oncc1)cc2
SMILES CACTVS 3.370 O[S](=O)(=O)c1sc(cc1)c2oncc2
SMILES OpenEye OEToolkits 1.7.2 c1cc(sc1c2ccno2)S(=O)(=O)O
Canonical SMILES CACTVS 3.370 O[S](=O)(=O)c1sc(cc1)c2oncc2
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(sc1c2ccno2)S(=O)(=O)O

IUPAC InChI

InChI=1S/C7H5NO4S2/c9-14(10,11)7-2-1-6(13-7)5-3-4-8-12-5/h1-4H,(H,9,10,11)

IUPAC InChI key

YJKUMLQWMFTFKD-UHFFFAOYSA-N

Is part of

AF8 , F71
5TS

wwPDB Information

Atom count

19 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-07

Last modified at

2012-06-01

Status

Released

Obsoleted

Not Assigned