Information card for entry 7109000

Structure parameters

• Common name: PEPSEQ A=5 PHE-GLY-ALA-PHE*-ILE
• Chemical name: Phenyl-Glycyl-Alanyl-(α,β-dehydrophenylalanyl)-Isoleucine dihydrate
• Formula: C29 H41 N5 O8
• Calculated formula: C29 H41 N5 O8
• SMILES: [NH3+][C@H](C(=O)NCC(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)[O-])[C@H](CC)C)=Cc1ccccc1)C)Cc1ccccc1.O.O
• Title of publication: Conformationally restricted short peptides inhibit human islet amyloid polypeptide (hIAPP) fibrillization
• Authors of publication: Aseem Mishra; Anurag Misra; T. Sri Vaishnavi; Chaitanya Thota; Madhvi Gupta; Suryanarayanarao Ramakumar; Virander Singh Chauhan
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2688
• a: 12.895 ± 0.002 Å
• b: 9.0534 ± 0.0016 Å
• c: 13.089 ± 0.002 Å
• α: 90°
• β: 104.071 ± 0.009°
• γ: 90°
• Cell volume: 1482.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No