Crystallography Open Database

Information card for entry 1552501

Preview

Coordinates	1552501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 Cl N2 O5
Calculated formula	C18 H21 Cl N2 O5
SMILES	Clc1c(O)cc(O)c2c1cc1n(N3[C@@H](C1)CC[C@H]3[C@H](O)C[C@H](O)C)c2=O
Title of publication	An Isoform-Selective PTP1B Inhibitor Derived from Nitrogen-Atom Augmentation of Radicicol.
Authors of publication	Shi, Taoda; Wijeratne, E. M. Kithsiri; Solano, Cristian; Ambrose, Andrew J.; Ross, Alison B.; Norwood, Charles; Orido, Charles K.; Grigoryan, Tigran; Tillotson, Joseph; Kang, Minjin; Luo, Gang; Keegan, Bradley M.; Hu, Wenhao; Blagg, Brian S. J.; Zhang, Donna D.; Gunatilaka, A. A. Leslie; Chapman, Eli
Journal of publication	Biochemistry
Year of publication	2019
Journal volume	58
Journal issue	30
Pages of publication	3225 - 3231
a	32.35 ± 0.02 Å
b	6.672 ± 0.004 Å
c	8.016 ± 0.005 Å
α	90°
β	103.59 ± 0.02°
γ	90°
Cell volume	1681.7 ± 1.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0663
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	0.802
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
220332 (current)	2019-10-29	cif/ Adding structures of 1552501 via cif-deposit CGI script.	1552501.cif