Cell Reactant:
BDBM4
Syringe Reactant:
BDBM36017
Meas. Tech.:
ITC
Entry Date.:
10/07/10
ΔG°:
-1.56±0.04 (kcal/mole)
pH:
5±0
Log10Kb:
0
Temperature:
298±0 (K)
ΔH° :
-3.78±0.19 (kJ/mole)
ΔS° :
-0.01±0 (kJ/mole-K)
Comments:
First trial
Citation
 Rekharsky, BDGoldberg, RNSchwarz, FPTewari, YBRoss, PDYamashoji, YInoue, Y Thermodynamic and Nuclear Magnetic Resonance Study of the Interactions of alpha-and beta-Cyclodextrin with Model Substances: Phenethylamine, Ephedrines, and Related Substances J Am Chem Soc 117:8830-40 (1995)  
Cell React
Source:
10016-20-3 (Sigma)
Name:
BDBM4
Synonyms:
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol | alpha-cyclodextrin
Type:
Molecular Host
Emp. Form.:
C36H60O30
Mol. Mass.:
972.8436
SMILES:
[H]C12OC(CO)C([H])(OC3([H])OC(CO)C([H])(OC4([H])OC(CO)C([H])(OC5([H])OC(CO)C([H])(OC6([H])OC(CO)C([H])(OC7([H])OC(CO)C([H])(O1)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O
Structure:
Search PDB for entries with ligand similarity:
Syringe React
Source:
2045-79-6 (Aldrich)
Name:
BDBM36017
Synonyms:
(2-methoxyphenethyl)ammonium
Type:
Guest
Emp. Form.:
C9H14NO
Mol. Mass.:
152.213
SMILES:
COc1ccccc1CC[NH3+]
Structure:
Search PDB for entries with ligand similarity: