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Information card for entry 7054535
Preview
| Coordinates | 7054535.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | loxistatinic acid (E64c) |
|---|---|
| Chemical name | [(+)-(2S,3S)-3-(1-[N-(3-methylbutyl)amino]-leucylcarbonyl) oxirane-2-carboxylic acid] |
| Formula | C15 H26 N2 O5 |
| Calculated formula | C15 H26 N2 O5 |
| Title of publication | Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c) |
| Authors of publication | Shi, Ming W.; Sobolev, Alexandre N.; Schirmeister, Tanja; Engels, Bernd; Schmidt, Thomas C.; Luger, Peter; Mebs, Stefan; Dittrich, Birger; Chen, Yu-Sheng; Bąk, Joanna M.; Jayatilaka, Dylan; Bond, Charles S.; Turner, Michael J.; Stewart, Scott G.; Spackman, Mark A.; Grabowsky, Simon |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 3 |
| Pages of publication | 1628 |
| a | 10.036 ± 0.002 Å |
| b | 11.838 ± 0.002 Å |
| c | 15.884 ± 0.003 Å |
| α | 79.36 ± 0.03° |
| β | 78.98 ± 0.03° |
| γ | 74.71 ± 0.03° |
| Cell volume | 1768.7 ± 0.6 Å3 |
| Cell temperature | 12 K |
| Ambient diffraction temperature | 12 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1179 |
| Residual factor for significantly intense reflections | 0.1099 |
| Weighted residual factors for significantly intense reflections | 0.2679 |
| Weighted residual factors for all reflections included in the refinement | 0.2735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.3936 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7054535.cif |
| 180099 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/45. |
7054535.cif |
| 133464 | 2015-03-06 | cif/ Updating files of 7054535 Original log message: Adding full bibliography for 7054535.cif. |
7054535.cif |
| 126246 | 2014-11-05 | cif/ Adding structures of 7054535 via cif-deposit CGI script. |
7054535.cif |
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