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171 : Summary

Code

171

One-letter code

X

Molecule name

2-PHENYLAMINO-ETHANESULFONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(phenylamino)ethanesulfonic acid
OpenEye OEToolkits 1.5.0 2-phenylazanylethanesulfonic acid

Formula

C8 H11 N O3 S

Formal charge

0

Molecular weight

201.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)CCNc1ccccc1
SMILES CACTVS 3.341 O[S](=O)(=O)CCNc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)NCCS(=O)(=O)O
Canonical SMILES CACTVS 3.341 O[S](=O)(=O)CCNc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)NCCS(=O)(=O)O

IUPAC InChI

InChI=1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)

IUPAC InChI key

IAVHKMVGTPXJIC-UHFFFAOYSA-N
171

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned