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| Reaction Details | |
|---|---|
 | Report a problem with these data |
| Cell Reactant: | BDBM197309 |
| Syringe Reactant: | BDBM197314 |
| Meas. Tech.: | Enzyme Inhibition |
| Entry Date: | 10/24/16 |
| ΔG°: | -18.9±0.0800 (kJ/mole) |
| pH: | 11.5±0 |
| Log10Kb: | 3.31± 2 |
| Temperature: | 298±0 (K) |
| ΔH° : | n/a |
| ΔHobs: | n/a |
| Ionic Strength: | n/a |
| n/a | |
| Protons Released: | n/a |
| ΔCp : | n/a |
| Stoich. Param.: | n/a |
| ΔS° : | n/a |
| Comments: | n/a |
| Citation |  Yin, J; Henriksen, NM; Slochower, DR; Shirts, MR; Chiu, MW; Mobley, DL; Gilson, MK Overview of the SAMPL5 host-guest challenge: Are we doing better? J Comput Aided Mol Des31:1-19 (2016) [PubMed] Article |
| More Info.: | Get all data from this article , ITC RUN data , Solution Info , Instrument Info |
| BDBM197309 | |
| Source: | n/a |
| Purity: | n/a |
| Prep. Method: | n/a |
| Name | BDBM197309 |
| Synonyms: | SAMPL5, OAMe | SAMPL5, TEMOA |
| Type | Molecular Host |
| Emp. Form. | C100H72O32 |
| Mol. Mass. | 1785.6225 |
| SMILES | Cc1c2O[C@H]3Oc4c(C)c5O[C@H]6Oc7c(C)c8O[C@H]9Oc%10c(C)c%11O[C@@H](Oc1c1cc2[C@H](CCC(O)=O)c4cc5[C@H](CCC(O)=O)c7cc8[C@H](CCC(O)=O)c%10cc%11[C@@H]1CCC(O)=O)c1cc2Oc4cc(Oc5cc(Oc7cc(Oc8cc(Oc%10cc(Oc%11cc(Oc%12cc(Oc(c2)c1)cc(c%12)C(O)=O)cc3c%11)cc(c%10)C(O)=O)cc6c8)cc(c7)C(O)=O)cc9c5)cc(c4)C(O)=O |
| Structure | 
|
| BDBM197314 | |
| Source: | n/a |
| Purity: | n/a |
| Prep. Method: | n/a |
| Name | BDBM197314 |
| Synonyms: | SAMPL5, OA-G6 |
| Type | Small organic molecule |
| Emp. Form. | C7H4NO4 |
| Mol. Mass. | 166.1115 |
| SMILES | [O-]C(=O)c1cccc(c1)[N+]([O-])=O |
| Structure | 
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