ChemComp-33B: 3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfon...

Basic information

• Entry: Database: PDB chemical components / ID: 33B
• Name: Name: 3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}

Chemical information

Composition

Formula: C₁₆H₁₄Cl₂N₄O₈S₂ / Number of atoms: 46 / Formula weight: 525.34 / Formal charge: 0

Others

2lp8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 33B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2LP8

History

Create component	Feb 27, 2012
Modify leaving atom flag	Apr 3, 2012

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Details

SMILES

• ACDLabs 12.01: ClCC(=O)Nc2ccc(/N=N/c1cc(c(NC(=O)CCl)cc1)S(=O)(=O)O)cc2S(=O)(=O)O
• CACTVS 3.370: O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O
• OpenEye OEToolkits 1.7.6: c1cc(c(cc1N=Nc2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl

SMILES CANONICAL

• CACTVS 3.370: O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O
• OpenEye OEToolkits 1.7.6: c1cc(c(cc1/N=N/c2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl

InChI

• InChI 1.03: InChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+

InChIKey

• InChI 1.03: XGDZZBFDOAZUPI-QURGRASLSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}
• OpenEye OEToolkits 1.7.6: 2-(2-chloranylethanoylamino)-5-[(E)-[4-(2-chloranylethanoylamino)-3-sulfo-phenyl]diazenyl]benzenesulfonic acid

PDB entries

Showing all 3 items

PDB-2lp8:
SOLUTION STRUCTURE OF AN APOPTOSIS ACTIVATING PHOTOSWITCHABLE BAK PEPTIDE BOUND to BCL-XL

PDB-2m0z:
cis form of a photoswitchable PDZ domain crosslinked with an azobenzene derivative

PDB-2m10:
trans form of a photoswitchable PDZ domain crosslinked with an azobenzene derivative