PRD_001236
Summary
| Name: | cyclic-tris-alanylselenazole |
| Formula: | C18 H18 N6 O3 Se3 |
| Fomular weight: | 603.254 |
| Component type: | peptide-like |
| Polymer sequences: | 30F, ALA, 30F, ALA, 30F, ALA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (4R,11S,18S)-4,11,18-trimethyl-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3NC(c1[se]cc(n1)C(=O)NC(c4nc(C(=O)NC(c2[se]cc3n2)C)c[se]4)C)C |
| InChI | InChI | 1.03 | InChI=1S/C18H18N6O3Se3/c1-7-16-22-11(4-28-16)14(26)20-9(3)18-24-12(6-30-18)15(27)21-8(2)17-23-10(5-29-17)13(25)19-7/h4-9H,1-3H3,(H,19,25)(H,20,26)(H,21,27) |
| InChIKey | InChI | 1.03 | PMCFXJCCKCUNTO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1NC(=O)c2c[se]c(n2)[C@H](C)NC(=O)c3c[se]c(n3)[C@H](C)NC(=O)c4c[se]c1n4 |
| SMILES | CACTVS | 3.385 | C[CH]1NC(=O)c2c[se]c(n2)[CH](C)NC(=O)c3c[se]c(n3)[CH](C)NC(=O)c4c[se]c1n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1c2nc(c[se]2)C(=O)N[C@H](c3nc(c[se]3)C(=O)N[C@H](c4nc(c[se]4)C(=O)N1)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1c2nc(c[se]2)C(=O)NC(c3nc(c[se]3)C(=O)NC(c4nc(c[se]4)C(=O)N1)C)C |
