Crystallography Open Database

Information card for entry 1548412

Preview

Structure parameters

Common name	SBP-20160126
Formula	C23 H26 N6 O6 S
Calculated formula	C23 H26 N6 O6 S
SMILES	c1(cc(ccc1)S(=O)(=O)N1[C@@H]2CO[C@H]1c1c(ncnc1N(C)Cc1ccccc1)NC2)N(=O)=O.OC
Title of publication	Diversity-oriented synthetic strategy for developing a chemical modulator of protein-protein interaction
Authors of publication	Jonghoon Kim; Jinjoo Jung; Jaeyoung Koo; Wansang Cho; Won Seok Lee; Chanwoo Kim; Wonwoo Park; Seung Bum Park
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	13196
a	10.0193 ± 0.0005 Å
b	11.4723 ± 0.0006 Å
c	10.4263 ± 0.0005 Å
α	90°
β	92.079 ± 0.003°
γ	90°
Cell volume	1197.66 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.317
Residual factor for significantly intense reflections	0.138
Weighted residual factors for significantly intense reflections	0.2464
Weighted residual factors for all reflections included in the refinement	0.3164
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548412.cif
204148	2017-12-11	cif/ Adding structures of 1548412 via cif-deposit CGI script.	1548412.cif