84J
Summary
| Name: | [(R)-{[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dihydroxyquinoxalin-5-yl)methyl]phosphonic acid |
| Formula: | C17 H17 Br N3 O5 P |
| Formal charge: | 0 |
| Formula weight: | 454.212 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(R)-{[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dihydroxyquinoxalin-5-yl)methyl]phosphonic acid |
| OpenEye OEToolkits | 2.0.6 | [(~{R})-[2,3-bis(oxidanyl)quinoxalin-5-yl]-[[(1~{S})-1-(4-bromophenyl)ethyl]amino]methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(c1ccc(Br)cc1)(C)NC(c2cccc3c2nc(c(n3)O)O)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H17BrN3O5P/c1-9(10-5-7-11(18)8-6-10)19-17(27(24,25)26)12-3-2-4-13-14(12)21-16(23)15(22)20-13/h2-9,17,19H,1H3,(H,20,22)(H,21,23)(H2,24,25,26)/t9-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | XXZGNAZRWCBSBK-HUTHGQBESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N[C@@H](c1cccc2nc(O)c(O)nc12)[P](O)(O)=O)c3ccc(Br)cc3 |
| SMILES | CACTVS | 3.385 | C[CH](N[CH](c1cccc2nc(O)c(O)nc12)[P](O)(O)=O)c3ccc(Br)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](c1ccc(cc1)Br)N[C@@H](c2cccc3c2nc(c(n3)O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(c1ccc(cc1)Br)NC(c2cccc3c2nc(c(n3)O)O)P(=O)(O)O |
