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Information card for entry 4106571
Preview
| Coordinates | 4106571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H26 Cl N |
|---|---|
| Calculated formula | C15 H26 Cl N |
| SMILES | C1(CCC2(CC1)C1CC3CC2CC(C3)C1)[NH3+].[Cl-] |
| Title of publication | Molecular Dynamics Simulation Directed Rational Design of Inhibitors Targeting Drug-Resistant Mutants of Influenza A Virus M2 |
| Authors of publication | Jun Wang; Chunlong Ma; Giacomo Fiorin; Vincenzo Carnevale; Tuo Wang; Fanghao Hu; Robert A. Lamb; Lawrence H. Pinto; Mei Hong; Michael L. Klein; William F. DeGrado |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 12834 - 12841 |
| a | 36.2592 ± 0.0014 Å |
| b | 6.5906 ± 0.0003 Å |
| c | 11.6976 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2795.4 ± 0.2 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0279 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0656 |
| Weighted residual factors for all reflections included in the refinement | 0.0665 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106571.cif |
| 178811 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65. |
4106571.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106571.cif |
| 53373 | 2012-04-19 | cif/ Adding structures of 4106571 via cif-deposit CGI script. |
4106571.cif |
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Users of the data should acknowledge the original authors of the
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