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Information card for entry 1504341
Preview
Coordinates | 1504341.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H34 N2 O3 |
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Calculated formula | C21 H34 N2 O3 |
SMILES | O=C([O-])[C@@H](NC(=O)C)CC(C)C.[NH3+][C@H]1CCc2cc(ccc12)C(C)(C)C |
Title of publication | Identification of (R)-1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea (ABT-102) as a potent TRPV1 antagonist for pain management. |
Authors of publication | Gomtsyan, Arthur; Bayburt, Erol K.; Schmidt, Robert G.; Surowy, Carol S.; Honore, Prisca; Marsh, Kennan C.; Hannick, Steven M.; McDonald, Heath A.; Wetter, Jill M.; Sullivan, James P.; Jarvis, Michael F.; Faltynek, Connie R.; Lee, Chih-Hung |
Journal of publication | Journal of medicinal chemistry |
Year of publication | 2008 |
Journal volume | 51 |
Journal issue | 3 |
Pages of publication | 392 - 395 |
a | 19.155 ± 0.007 Å |
b | 5.871 ± 0.002 Å |
c | 19.432 ± 0.006 Å |
α | 90° |
β | 96.031 ± 0.006° |
γ | 90° |
Cell volume | 2173.2 ± 1.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.1362 |
Residual factor for significantly intense reflections | 0.0775 |
Weighted residual factors for significantly intense reflections | 0.1789 |
Weighted residual factors for all reflections included in the refinement | 0.2617 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.895 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504341.cif |
130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1504341.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504341.cif |
41970 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504341 via cif-deposit CGI script. |
1504341.cif |
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