Information card for entry 2019852

Structure parameters

• Chemical name: <i>N</i>-{<i>N</i>-[<i>N</i>-Acetyl-(<i>S</i>)-leucyl]-(<i>S</i>)-leucyl}norleucinal
• Formula: C20 H37 N3 O4
• Calculated formula: C20 H37 N3 O4
• SMILES: C(=O)(C)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C=O)CCCC)CC(C)C)CC(C)C
• Title of publication: Crystal structure ofN-{N-[N-acetyl-(S)-leucyl]-(S)-leucyl}norleucinal (ALLN), an inhibitor of proteasome
• Authors of publication: Czerwinski, Andrzej; Basava, Channa; Dauter, Miroslawa; Dauter, Zbigniew
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: 254
• a: 10.85 ± 0.01 Å
• b: 9.51 ± 0.009 Å
• c: 11.2 ± 0.011 Å
• α: 90°
• β: 94.85 ± 0.02°
• γ: 90°
• Cell volume: 1151.5 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.6199 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes