Information card for entry 2102581

Structure parameters

• Common name: knia
• Chemical name: HIV protease inhibitor KNI272: iQoa-Mta-Apns-Thz-tBu diacetone
• Formula: C39 H53 N5 O8 S2
• Calculated formula: C39 H53 N5 O8 S2
• SMILES: n1ccc2c(cccc2c1)OCC(=O)N[C@@H](CSC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1[C@@H](CSC1)C(=O)NC(C)(C)C.O=C(C)C.C(=O)(C)C
• 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: 10.6395 ± 0.0007 Å
• b: 13.213 ± 0.0009 Å
• c: 14.6921 ± 0.001 Å
• α: 90°
• β: 98.931 ± 0.001°
• γ: 90°
• Cell volume: 2040.4 ± 0.2 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: 0.0295
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No