Information card for entry 1546508

Structure parameters

• Formula: C31 H32 N6 Ni O3
• Calculated formula: C31 H32 N6 Ni O3
• SMILES: [Ni]123N(c4c(C(=[N]2[C@](C(=O)O1)(CCCN=N#N)C)c1ccccc1)cccc4)C(=O)[C@H]1[N]3(CCC1)Cc1ccccc1
• Title of publication: Synthetic Modification within the "RPRL" Region of Apelin Peptides: Impact on Cardiovascular Activity and Stability to Neprilysin and Plasma Degradation.
• Authors of publication: McKinnie, Shaun M. K.; Wang, Wang; Fischer, Conrad; McDonald, Tyler; Kalin, Kevin R.; Iturrioz, Xavier; Llorens-Cortes, Catherine; Oudit, Gavin Y.; Vederas, John C.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2017
• Journal volume: 60
• Journal issue: 14
• Pages of publication: 6408 - 6427
• a: 10.0992 ± 0.0003 Å
• b: 20.5006 ± 0.0007 Å
• c: 13.57 ± 0.0005 Å
• α: 90°
• β: 90.2639 ± 0.0005°
• γ: 90°
• Cell volume: 2809.5 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No