OE2
Summary
| Name: | PSAMMAPLIN C |
| Formula: | C11 H14 Br N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 380.215 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | (2E)-3-(3-bromanyl-4-oxidanyl-phenyl)-2-hydroxyimino-N-(2-sulfamoylethyl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H14BrN3O5S/c12-8-5-7(1-2-10(8)16)6-9(15-18)11(17)14-3-4-21(13,19)20/h1-2,5,16,18H,3-4,6H2,(H,14,17)(H2,13,19,20)/b15-9+ |
| InChIKey | InChI | 1.03 | LZIKVOPNIDEBQJ-OQLLNIDSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)CCNC(=O)\C(Cc1ccc(O)c(Br)c1)=N\O |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)=NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1C/C(=N\O)/C(=O)NCCS(=O)(=O)N)Br)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1CC(=NO)C(=O)NCCS(=O)(=O)N)Br)O |
