Crystallography Open Database

Information card for entry 1545873

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Structure parameters

Formula	C29 H35 N5 O5 S4
Calculated formula	C29 H35 N5 O5 S4
SMILES	s1c(S(=O)CCCC)c([NH3+])c2c1nc(cc2c1n(c(nc1)C)C)c1sccn1.S(=O)(=O)([O-])c1ccc(cc1)C.O=C(C)C
Title of publication	Inhibitors of 15-Prostaglandin Dehydrogenase to Potentiate Tissue Repair.
Authors of publication	Antczak, Monika I.; Zhang, Yongyou; Wang, Changguang; Doran, Jennifer; Naidoo, Jacinth; Voruganti, Sukesh; Williams, Noelle S.; Markowitz, Sanford D.; Ready, Joseph M.
Journal of publication	Journal of medicinal chemistry
Year of publication	2017
a	10.8556 ± 0.0016 Å
b	8.4638 ± 0.0013 Å
c	17.443 ± 0.003 Å
α	90°
β	96.664 ± 0.004°
γ	90°
Cell volume	1591.8 ± 0.4 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 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	0.0944
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.173
Weighted residual factors for all reflections included in the refinement	0.1928
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1545873.cif
195759	2017-04-26	cif/ Adding structures of 1545873 via cif-deposit CGI script.	1545873.cif