Information card for entry 2102579

Structure parameters

• Common name: knime
• 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 ų
• 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