Information card for entry 4117113

Structure parameters

• Common name: D-Ala DPDPE
• Chemical name: Tyr-cyclo[D-Pen-D-Ala-Phe-D-Pen]
• Formula: C31 H61 N5 O17 S2
• Calculated formula: C31 H40 N5 O16.897 S2
• Title of publication: Conformational Determinants of Agonist versus Antagonist Properties of [d-Pen2,d-Pen5]Enkephalin (DPDPE) Analogs at Opioid Receptors. Comparison of X-ray Crystallographic Structure, Solution 1H NMR Data, and Molecular Dynamic Simulations of [l-Ala3]DPDPE and [d-Ala3]DPDPE
• Authors of publication: Nathan Collins; Judith L. Flippen-Anderson; Ronald C. Haaseth; Jeffery R. Deschamps; Clifford George; Katalin Kövér; Victor J. Hruby
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 2143 - 2152
• a: 12.271 ± 0.002 Å
• b: 9.6 ± 0.002 Å
• c: 18.75 ± 0.004 Å
• α: 90°
• β: 103.56 ± 0.02°
• γ: 90°
• Cell volume: 2147.2 ± 0.8 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 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: 0.1241
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for all reflections: 0.2442
• Weighted residual factors for significantly intense reflections: 0.1978
• Goodness-of-fit parameter for all reflections: 1.109
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes