Information card for entry 7119658

Structure parameters

• Common name: Ac-DELTA1-5-Arg10-teixobactin
• Chemical name: Acetyl-DELTA1-5-Arg10-teixobactin
• Formula: C30 H57 Cl N9 O10.5
• Calculated formula: C30 H57 Cl N9 O10.5
• SMILES: [Cl-].O=C1O[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)[C@@H](C)CC)CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1[C@H](CC)C)CCCNC(=[NH2+])N.O.O
• Title of publication: X-ray crystallographic structure of a teixobactin analogue reveals key interactions of the teixobactin pharmacophore.
• Authors of publication: Yang, H.; Du Bois, D. R.; Ziller, J. W.; Nowick, J. S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 2772 - 2775
• a: 19.376 ± 0.003 Å
• b: 12.405 ± 0.002 Å
• c: 16.135 ± 0.003 Å
• α: 90°
• β: 94.809 ± 0.003°
• γ: 90°
• Cell volume: 3864.5 ± 1.1 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No