| PDB CCD ID: | 0YP |
| Number of entries in BioLiP: | 3 |
| Chemical formula: | C22 H22 Br N3 O5 |
| InChI: | InChI=1S/C22H22BrN3O5/c1-31-18-8-4-3-7-17(18)19(23)20(22(28)25-13-5-2-6-14-25)24-21(27)15-9-11-16(12-10-15)26(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,24,27) |
| InChIKey: | OQIUTYABZMBBME-UHFFFAOYSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | O=C(\C(=C(\Br)c1ccccc1OC)NC(=O)c2ccc([N+]([O-])=O)cc2)N3CCCCC3 | | CACTVS 3.385 | COc1ccccc1C(Br)=C(NC(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)N3CCCCC3 | | CACTVS 3.385 | COc1ccccc1\C(Br)=C(\NC(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)N3CCCCC3 | | OpenEye OEToolkits 1.7.6 | COc1ccccc1C(=C(C(=O)N2CCCCC2)NC(=O)c3ccc(cc3)[N+](=O)[O-])Br |
|
| Name: | N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide |
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