Reaction Details  Report a problem with these data
Cell Reactant:
BDBM4
Syringe Reactant:
BDBM36147
Meas. Tech.:
ITC
Entry Date.:
2010-10-30
ΔG°:
-5.6100±n/a (kJ/mole)
pH:
7.2000±0.0000
Log10Kb:
0
Temperature:
298.1500±0.0000 (K)
ΔH° :
-25.0800±0.2100 (kJ/mole)
ΔS° :
-0.0653±n/a (kJ/mole-K)
Comments:
First trial
Citation
 Inoue, Y; Hakushi, T; Liu, Y; Tong, LH; Shen, BJ; Jin, DS Thermodynamics of molecular recognition by cyclodextrins. 1. Calorimetric titration of inclusion complexation of naphthalenesulfonates with .alpha.-, .beta.-, and .gamma.-cyclodextrins: enthalpy-entropy compensation J Am Chem Soc 115:475-481 (1993)    Article
Cell React
Source:
10016-20-3
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.:
972.32
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]1[C@H](O)[C@H]2O)[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
Name:
BDBM36147
Synonyms:
2,7-naphthalenedisulfonate
Type:
Guest
Emp. Form.:
n/a
Mol. Mass.:
n/a
SMILES:
[O-]S(=O)(=O)c1ccc2ccc(cc2c1)S([O-])(=O)=O
Structure:
Search PDB for entries with ligand similarity: