Chemical Components in the PDB

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4KU : Summary

Code

4KU

One-letter code

X

Molecule name

2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}
OpenEye OEToolkits 1.9.2 5-(sulfanylmethylamino)-2-[2-[4-(sulfanylmethylamino)-2-sulfo-phenyl]ethyl]benzenesulfonic acid

Formula

C16 H20 N2 O6 S4

Formal charge

0

Molecular weight

464.6 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OS(=O)(c1c(ccc(c1)NCS)CCc2ccc(NCS)cc2S(=O)(O)=O)=O
SMILES CACTVS 3.385 O[S](=O)(=O)c1cc(NCS)ccc1CCc2ccc(NCS)cc2[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1NCS)S(=O)(=O)O)CCc2ccc(cc2S(=O)(=O)O)NCS
Canonical SMILES CACTVS 3.385 O[S](=O)(=O)c1cc(NCS)ccc1CCc2ccc(NCS)cc2[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1NCS)S(=O)(=O)O)CCc2ccc(cc2S(=O)(=O)O)NCS

IUPAC InChI

InChI=1S/C16H20N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h3-8,17-18,25-26H,1-2,9-10H2,(H,19,20,21)(H,22,23,24)

IUPAC InChI key

LJEHNCSYWIAXRX-UHFFFAOYSA-N
4KU

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-01

Last modified at

2015-10-30

Status

Released

Obsoleted

Not Assigned