Information card for entry 7054535

Structure parameters

• Common name: loxistatinic acid (E64c)
• Chemical name: [(+)-(2S,3S)-3-(1-[N-(3-methylbutyl)amino]-leucylcarbonyl) oxirane-2-carboxylic acid]
• Formula: C15 H26 N2 O5
• Calculated formula: C15 H26 N2 O5
• Title of publication: Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c)
• Authors of publication: Shi, Ming W.; Sobolev, Alexandre N.; Schirmeister, Tanja; Engels, Bernd; Schmidt, Thomas C.; Luger, Peter; Mebs, Stefan; Dittrich, Birger; Chen, Yu-Sheng; Bąk, Joanna M.; Jayatilaka, Dylan; Bond, Charles S.; Turner, Michael J.; Stewart, Scott G.; Spackman, Mark A.; Grabowsky, Simon
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 3
• Pages of publication: 1628
• a: 10.036 ± 0.002 Å
• b: 11.838 ± 0.002 Å
• c: 15.884 ± 0.003 Å
• α: 79.36 ± 0.03°
• β: 78.98 ± 0.03°
• γ: 74.71 ± 0.03°
• Cell volume: 1768.7 ± 0.6 ų
• Cell temperature: 12 K
• Ambient diffraction temperature: 12 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.1099
• Weighted residual factors for significantly intense reflections: 0.2679
• Weighted residual factors for all reflections included in the refinement: 0.2735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.3936 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No