Crystallography Open Database

Information card for entry 1529066

Preview

Coordinates	1529066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 N8 O9
Calculated formula	C36 H52 N8 O9
SMILES	CC(C[C@@H]1C(=O)NCC(=O)N[C@@H]2CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)N1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(cc1)O)NC2=O)C
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	16.9971 ± 0.0011 Å
b	9.2681 ± 0.0004 Å
c	25.8496 ± 0.0017 Å
α	90°
β	99.408 ± 0.006°
γ	90°
Cell volume	4017.3 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.1457
Residual factor for significantly intense reflections	0.0892
Weighted residual factors for significantly intense reflections	0.2133
Weighted residual factors for all reflections included in the refinement	0.2361
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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.	1529066.cif
152015	2015-07-14	cif/ Adding structures of 1529064, 1529065, 1529066, 1529067, 1529068 via cif-deposit CGI script.	1529066.cif