Chemical Components in the PDB

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JAT : Summary

Code

JAT

One-letter code

X

Molecule name

4-(2-azanylethyl)benzenesulfonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(2-azanylethyl)benzenesulfonic acid

Formula

C8 H11 N O3 S

Formal charge

0

Molecular weight

201.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCc1ccc(cc1)[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCN)S(=O)(=O)O
Canonical SMILES CACTVS 3.385 NCCc1ccc(cc1)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCN)S(=O)(=O)O

IUPAC InChI

InChI=1S/C8H11NO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)

IUPAC InChI key

RYBFWJVHZIKGQJ-UHFFFAOYSA-N
JAT

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

2019-02-13

Last modified at

2019-12-20

Status

Released

Obsoleted

Not Assigned