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Information card for entry 4500087
Preview
| Coordinates | 4500087.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H28 Cl N O5 |
|---|---|
| Calculated formula | C21 H28 Cl N O5 |
| SMILES | N1(C)CCC=CCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O.CC(=O)C |
| Title of publication | Targeting the Hsp90 molecular chaperone with novel macrolactams. Synthesis, structural, binding, and cellular studies. |
| Authors of publication | Day, James E. H.; Sharp, Swee Y.; Rowlands, Martin G.; Aherne, Wynne; Hayes, Angela; Raynaud, Florence I.; Lewis, William; Roe, S. Mark; Prodromou, Chrisostomos; Pearl, Laurence H.; Workman, Paul; Moody, Christopher J. |
| Journal of publication | ACS chemical biology |
| Year of publication | 2011 |
| Journal volume | 6 |
| Journal issue | 12 |
| Pages of publication | 1339 - 1347 |
| a | 11.859 ± 0.003 Å |
| b | 12.047 ± 0.004 Å |
| c | 16.767 ± 0.005 Å |
| α | 70.009 ± 0.004° |
| β | 74.84 ± 0.004° |
| γ | 68.7 ± 0.004° |
| Cell volume | 2071.4 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1475 |
| Residual factor for significantly intense reflections | 0.1297 |
| Weighted residual factors for significantly intense reflections | 0.3166 |
| Weighted residual factors for all reflections included in the refinement | 0.3317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179531 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/00. |
4500087.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500087.cif |
| 34339 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500087 via cif-deposit CGI script. |
4500087.cif |
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Users of the data should acknowledge the original authors of the
structural data.