Information card for entry 1520217

Structure parameters

• Formula: C33 H38 N4 O6
• Calculated formula: C33 H38 N4 O6
• SMILES: O=C1N(c2c([nH]c(c2)C(=O)O)C(=N[C@H]1CCCN)c1ccc(cc1)c1ccccc1)CCc1ccc(O)cc1.OC.OC
• Title of publication: De Novo Conception of Small Molecule Modulators Based on Endogenous Peptide Ligands: Pyrrolodiazepin-2-one γ-Turn Mimics That Differentially Modulate Urotensin II Receptor-Mediated Vasoconstriction ex Vivo.
• Authors of publication: Dufour-Gallant, Julien; Chatenet, David; Lubell, William D.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2015
• Journal volume: 58
• Journal issue: 11
• Pages of publication: 4624 - 4637
• a: 11.4867 ± 0.0005 Å
• b: 12.742 ± 0.0005 Å
• c: 20.9942 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3072.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2551
• Weighted residual factors for all reflections included in the refinement: 0.2597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No