Crystallography Open Database

Information card for entry 1529065

Preview

Coordinates	1529065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H68 N8 O13
Calculated formula	C39.275 H65.1 N8 O12.275
SMILES	Oc1ccc(cc1)C[C@H]1NC(=O)[C@@H]2NC(=O)CNC(=O)[C@@H](NC(=O)CC[C@H](NC(=O)[C@H]3N(CCC3)C1=O)C(=O)N[C@@H](C)C(=O)NCCCC2)CC(C)C.OC.OC.OC.OC
Title of publication	Bridged bicyclic peptides as potential drug scaffolds: synthesis, structure, protein binding and stability
Authors of publication	Bartoloni, Marco; Jin, Xian; Marcaida, Maria José; Banha, João; Dibonaventura, Ivan; Bongoni, Swathi; Bartho, Kathrin; Gräbner, Olivia; Sefkow, Michael; Darbre, Tamis; Reymond, Jean-Louis
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	5473
a	13.3658 ± 0.0002 Å
b	9.4864 ± 0.0001 Å
c	17.7634 ± 0.0002 Å
α	90°
β	104.204 ± 0.001°
γ	90°
Cell volume	2183.42 ± 0.05 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0623
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1487
Weighted residual factors for all reflections included in the refinement	0.1518
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170946 (current)	2015-12-09	cif/ Updating files of 1529064, 1529065, 1529066, 1529067, 1529068 Original log message: Adding full bibliography for 1529064--1529068.cif.	1529065.cif
152015	2015-07-14	cif/ Adding structures of 1529064, 1529065, 1529066, 1529067, 1529068 via cif-deposit CGI script.	1529065.cif