5WJ
Summary
| Name: | ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide |
| Formula: | C23 H26 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 470.541 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H26N4O5S/c1-32-21-11-10-16(33(30,31)27-12-6-2-3-7-13-27)14-20(21)24-22(28)15-19-17-8-4-5-9-18(17)23(29)26-25-19/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,24,28)(H,26,29) |
| InChIKey | InChI | 1.03 | VAOCQWVGHHYUHT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCC4 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCCCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.4 | COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCCCCC4 |
