Information card for entry 2012352

Structure parameters

• Common name: HIV protease inhibitor KNI-272: iQoa-Mta-Apns-Thz-tBu
• Chemical name: 3-[3-benzyl-2-hydroxy-9-(isoquinolin-5-yloxy)-6-methylsulfanylmethyl-5,8-dioxo- 4,7-diazanonanoyl]-N-tert-butyl-1,3-thiazolane-4-carboxamide
• Formula: C33 H42.61 N5 O6.81 S2
• Calculated formula: C33 H42.606 N5 O6.803 S2
• Title of publication: KNI-272, a highly selective and potent peptidic HIV protease inhibitor
• Authors of publication: Doi, Mitsunobu; Ishida, Toshimasa; Katsuya, Yoshio; Sasaki, Masahiro; Taniguchi, Taizo; Hasegawa, Hiroshi; Mimoto, Tsutomu; Kiso, Yoshiaki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1333 - 1335
• a: 10.7631 ± 0.0004 Å
• b: 13.1751 ± 0.0004 Å
• c: 12.5623 ± 0.0005 Å
• α: 90°
• β: 96.887 ± 0.002°
• γ: 90°
• Cell volume: 1768.54 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.836 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes