Chemical Components in the PDB

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A20 : Summary

Code

A20

One-letter code

X

Molecule name

3-aminopropane-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-aminopropane-1-sulfonic acid
OpenEye OEToolkits 1.7.6 3-azanylpropane-1-sulfonic acid

Formula

C3 H9 N O3 S

Formal charge

0

Molecular weight

139.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)CCCN
SMILES CACTVS 3.370 NCCC[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 C(CN)CS(=O)(=O)O
Canonical SMILES CACTVS 3.370 NCCC[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(CN)CS(=O)(=O)O

IUPAC InChI

InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)

IUPAC InChI key

SNKZJIOFVMKAOJ-UHFFFAOYSA-N
A20

wwPDB Information

Atom count

17 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-25

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned