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Information card for entry 2102579
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Coordinates | 2102579.cif |
---|---|
Original IUCr paper | HTML |
Common name | knime |
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Chemical name | HIV protease inhibitor KNI272: iQoa-Mta-Apns-Thz-tBu methanol |
Formula | C34 H45 N5 O7 S2 |
Calculated formula | C34 H45 N5 O7 S2 |
SMILES | CSC[C@@H](C(=O)N[C@H]([C@@H](C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2.CO |
Title of publication | Rigid backbone moiety of KNI-272, a highly selective HIV protease inhibitor: methanol, acetone and dimethylsulfoxide solvated forms of 3-[3-benzyl-2-hydroxy-9-(isoquinolin-5-yloxy)-6-methylsulfanylmethyl-5,8-dioxo-4,7-diazanonanoyl]-<i>N</i>-<i>tert</i>-butyl-1,3-thiazolidine-4-carboxamide |
Authors of publication | Doi, Mitsunobu; Kimura, Tooru; Ishida, Toshimasa; Kiso, Yoshiaki |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2004 |
Journal volume | 60 |
Journal issue | 4 |
Pages of publication | 433 - 437 |
a | 10.5077 ± 0.0009 Å |
b | 13.2881 ± 0.0012 Å |
c | 13.515 ± 0.0012 Å |
α | 90° |
β | 101.924 ± 0.001° |
γ | 90° |
Cell volume | 1846.3 ± 0.3 Å3 |
Cell temperature | 90 ± 0.2 K |
Ambient diffraction temperature | 90 ± 0.2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0349 |
Residual factor for significantly intense reflections | 0.0333 |
Weighted residual factors for significantly intense reflections | 0.0835 |
Weighted residual factors for all reflections included in the refinement | 0.0846 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2102579.html
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