Crystallography Open Database

Information card for entry 7117653

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Structure parameters

Common name	Boc-L-U-gA-L-U-gA-OEt
Chemical name	(6S,12R,17R,23S)-ethyl 6,17-diisobutyl-2,2,9,9,12,20,20,23-octamethyl-4,7,10,15,18,21-hexaoxo-3-oxa-5,8,11,16,19,22-hexaazahexacosan-26-oate
Formula	C39 H74 N6 O10
Calculated formula	C39 H74 N6 O10
SMILES	O(C(C)(C)C)C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](CCC(=O)N[C@H](C(=O)NC(C(=O)N[C@H](CCC(=O)OCC)C)(C)C)CC(C)C)C)(C)C)CC(C)C.OCC
Title of publication	Engineering polypeptide folding through trans double bonds: transformation of miniature beta-meanders to hybrid helices
Authors of publication	Mothukuri Ganesh Kumar; Sushil N. Benke; K. Muruga Poopathi Raja; Hosahudya N. Gopi
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	13397
a	9.7972 ± 0.0004 Å
b	10.4809 ± 0.0005 Å
c	12.3285 ± 0.0006 Å
α	107.162 ± 0.001°
β	102.474 ± 0.001°
γ	101.595 ± 0.001°
Cell volume	1132.47 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0358
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	0.908
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117653.cif
153733	2015-08-27	cif/ Adding structures of 7117653, 7117654, 7117655 via cif-deposit CGI script.	7117653.cif