Information card for entry 4109269

Structure parameters

• Common name: Boc-Val-Pro-Gpn-OH
• Formula: C24 H41 N3 O7
• Calculated formula: C24 H41 N3 O7
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1[C@H](C(=O)NCC2(CC(=O)O)CCCCC2)CCC1)C(C)C.O
• Title of publication: Hybrid Peptide Design. Hydrogen Bonded Conformations in Peptides Containing the Stereochemically Constrained γ-Amino Acid Residue, Gabapentin
• Authors of publication: Prema G. Vasudev; Kuppanna Ananda; Sunanda Chatterjee; Subrayashastry Aravinda; Narayanaswamy Shamala; Padmanabhan Balaram
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 4039 - 4048
• a: 6.813 ± 0.004 Å
• b: 7.416 ± 0.004 Å
• c: 14.072 ± 0.008 Å
• α: 81.121 ± 0.009°
• β: 76.345 ± 0.008°
• γ: 83.5 ± 0.009°
• Cell volume: 680.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0528
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No