Chemical Components in the PDB

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PMS : Summary

Code

PMS

One-letter code

X

Molecule name

phenylmethanesulfonic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 phenylmethanesulfonic acid
OpenEye OEToolkits 1.6.1 phenylmethanesulfonic acid

Formula

C7 H8 O3 S

Formal charge

0

Molecular weight

172.202 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=S(=O)(O)Cc1ccccc1
SMILES CACTVS 3.352 O[S](=O)(=O)Cc1ccccc1
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CS(=O)(=O)O
Canonical SMILES CACTVS 3.352 O[S](=O)(=O)Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CS(=O)(=O)O

IUPAC InChI

InChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)

IUPAC InChI key

NIXKBAZVOQAHGC-UHFFFAOYSA-N

Is part of

0KV , S00 , BJA , S54 , M34 , M31 , 2TS , S28 , TFN , 165 , M32 , 0IT
PMS

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

2009-08-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned