Chemical Components in the PDB

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TSU : Summary

Code

TSU

One-letter code

X

Molecule name

PARA-TOLUENE SULFONATE

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methylbenzenesulfonic acid
OpenEye OEToolkits 1.7.0 4-methylbenzenesulfonic acid

Formula

C7 H8 O3 S

Formal charge

0

Molecular weight

172.202 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)c1ccc(cc1)C
SMILES CACTVS 3.370 Cc1ccc(cc1)[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1)S(=O)(=O)O
Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1)S(=O)(=O)O

IUPAC InChI

InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)

IUPAC InChI key

JOXIMZWYDAKGHI-UHFFFAOYSA-N

Is part of

TCK , 0ZG , 2OY
TSU

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned