Reaction Details  Report a problem with these data
Cell Reactant:
BDBM11
Syringe Reactant:
BDBM36107
Meas. Tech.:
ITC
Entry Date.:
2010-10-10
ΔG°:
-21.7100±0.0500 (kJ/mole)
pH:
6.9000±0.0000
Log10Kb:
2.1
Temperature:
298.1500±0.0000 (K)
ΔH° :
-20.3000±0.2000 (kJ/mole)
ΔS° :
0.0047±0.0007 (kJ/mole-K)
Comments:
First trial
Citation
 Rekharsky, M; Inoue, Y Chiral Recognition Thermodynamics of β-Cyclodextrin: The Thermodynamic Origin of Enantioselectivity and the Enthalpy-Entropy Compensation Effect J Am Chem Soc 122:4418-35 (2000)  
Cell React
Source:
7585-39-9 (Sigma)
Name:
BDBM11
Synonyms:
betadex | beta-cyclodextrin
Type:
Molecular Host
Emp. Form.:
C42H70O35
Mol. Mass.:
1134.37
SMILES:
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
Structure:
Search PDB for entries with ligand similarity:
Syringe React
Source:
18680-27-8
Name:
BDBM36107
Synonyms:
(1S,2S,3R,5S)-pinanediol
Type:
Guest
Emp. Form.:
n/a
Mol. Mass.:
n/a
SMILES:
CC1(C)C2CC1[C@](C)(O)[C@H](O)C2 |TLB:7:6:4:1,10:9:4:1,8:6:4:1|
Structure:
Search PDB for entries with ligand similarity: