ChemComp-4KU: 2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}

Basic information

• Entry: Database: PDB chemical components / ID: 4KU
• Name: Name: 2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}

Chemical information

Composition

Formula: C₁₆H₂₀N₂O₆S₄ / Number of atoms: 48 / Formula weight: 464.6 / Formal charge: 0

Others

4yzf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4KU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YZF

History

Create component	Apr 1, 2015
Initial release	Nov 4, 2015

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

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

SMILES CANONICAL

• CACTVS 3.385: O[S](=O)(=O)c1cc(NCS)ccc1CCc2ccc(NCS)cc2[S](O)(=O)=O
• OpenEye OEToolkits 1.9.2: c1cc(c(cc1NCS)S(=O)(=O)O)CCc2ccc(cc2S(=O)(=O)O)NCS

InChI

• InChI 1.03: 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)

InChIKey

• InChI 1.03: LJEHNCSYWIAXRX-UHFFFAOYSA-N

SYSTEMATIC NAME

• 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

PDB entries

Showing all 3 items

PDB-4yzf:
Crystal structure of the anion exchanger domain of human erythrocyte Band 3

PDB-8gv8:
The cryo-EM structure of hAE2 with DIDS

PDB-8y85:
Human AE3 with NaHCO3- and DIDS