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Information card for entry 1553253
Preview
| Coordinates | 1553253.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cpd1 |
|---|---|
| Chemical name | gene113 |
| Formula | C19 H23 Cl F N O4 S |
| Calculated formula | C19 H23 Cl F N O4 S |
| SMILES | C12(CC3CC(C1)CC(C2)C3)COc1cc(c(cc1Cl)C(=O)NS(=O)(=O)C)F |
| Title of publication | Design of Conformationally Constrained Acyl Sulfonamide Isosteres: Identification of N-([1,2,4]Triazolo[4,3- a]pyridin-3-yl)methane-sulfonamides as Potent and Selective hNa<sub>V</sub>1.7 Inhibitors for the Treatment of Pain. |
| Authors of publication | Focken, Thilo; Chowdhury, Sultan; Zenova, Alla; Grimwood, Michael E.; Chabot, Christine; Sheng, Tao; Hemeon, Ivan; Decker, Shannon M.; Wilson, Michael; Bichler, Paul; Jia, Qi; Sun, Shaoyi; Young, Clint; Lin, Sophia; Goodchild, Samuel J.; Shuart, Noah G.; Chang, Elaine; Xie, Zhiwei; Li, Bowen; Khakh, Kuldip; Bankar, Girish; Waldbrook, Matthew; Kwan, Rainbow; Nelkenbrecher, Karen; Karimi Tari, Parisa; Chahal, Navjot; Sojo, Luis; Robinette, C. Lee; White, Andrew D.; Chen, Chien-An; Zhang, Yi; Pang, Jodie; Chang, Jae H.; Hackos, David H.; Johnson, Jr, J P; Cohen, Charles J.; Ortwine, Daniel F.; Sutherlin, Daniel P.; Dehnhardt, Christoph M.; Safina, Brian S. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2018 |
| Journal volume | 61 |
| Journal issue | 11 |
| Pages of publication | 4810 - 4831 |
| a | 22.01 ± 0.005 Å |
| b | 9.223 ± 0.002 Å |
| c | 9.454 ± 0.002 Å |
| α | 90° |
| β | 100.101 ± 0.005° |
| γ | 90° |
| Cell volume | 1889.4 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0785 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234011 (current) | 2019-11-23 | cif/ Adding structures of 1553253 via cif-deposit CGI script. |
1553253.cif |
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