Chemical Components in the PDB

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JKK : Summary

Code

JKK

One-letter code

X

Molecule name

2-[(3-chlorobenzyl)amino]ethanesulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(3-chlorobenzyl)amino]ethanesulfonic acid
OpenEye OEToolkits 1.7.6 2-[(3-chlorophenyl)methylamino]ethanesulfonic acid

Formula

C9 H12 Cl N O3 S

Formal charge

0

Molecular weight

249.714 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(ccc1)CNCCS(=O)(=O)O
SMILES CACTVS 3.370 O[S](=O)(=O)CCNCc1cccc(Cl)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)CNCCS(=O)(=O)O
Canonical SMILES CACTVS 3.370 O[S](=O)(=O)CCNCc1cccc(Cl)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)CNCCS(=O)(=O)O

IUPAC InChI

InChI=1S/C9H12ClNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14)

IUPAC InChI key

YIFAENIIGITJQU-UHFFFAOYSA-N
JKK

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-29

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned