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Information card for entry 1553261
Preview
| Coordinates | 1553261.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H32 N2 O4 |
|---|---|
| Calculated formula | C27 H32 N2 O4 |
| SMILES | O1c2c(OC1)cc1c(c2)ccc2c1N(Cc1cc(OC)c(OC)cc21)CCCN(CC)CC |
| Title of publication | Discovery, Synthesis, and Evaluation of Oxynitidine Derivatives as Dual Inhibitors of DNA Topoisomerase IB (TOP1) and Tyrosyl-DNA Phosphodiesterase 1 (TDP1), and Potential Antitumor Agents. |
| Authors of publication | Zhang, Xiao-Ru; Wang, Hao-Wen; Tang, Wen-Lin; Zhang, Yu; Yang, Hui; Hu, De-Xuan; Ravji, Azhar; Marchand, Christophe; Kiselev, Evgeny; Ofori-Atta, Kwabena; Agama, Keli; Pommier, Yves; An, Lin-Kun |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2018 |
| Journal volume | 61 |
| Journal issue | 22 |
| Pages of publication | 9908 - 9930 |
| a | 9.41991 ± 0.00012 Å |
| b | 10.1144 ± 0.00012 Å |
| c | 23.7285 ± 0.0004 Å |
| α | 90° |
| β | 91.6653 ± 0.0013° |
| γ | 90° |
| Cell volume | 2259.82 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0561 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1225 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553261.cif |
| 234021 | 2019-11-23 | cif/ Adding structures of 1553261 via cif-deposit CGI script. |
1553261.cif |
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Users of the data should acknowledge the original authors of the
structural data.