PRD_001234
Summary
| Name: | cyclic-tris-leucylselenazole |
| Formula: | C27 H36 N6 O3 Se3 |
| Fomular weight: | 729.493 |
| Component type: | peptide-like |
| Polymer sequences: | 30F, LEU, 30F, LEU, 30F, LEU |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (4R,11R,18S)-4,11,18-tris(2-methylpropyl)-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)CC(C)C)c[se]4)CC(C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C27H36N6O3Se3/c1-13(2)7-16-25-31-20(10-37-25)23(35)29-18(9-15(5)6)27-33-21(12-39-27)24(36)30-17(8-14(3)4)26-32-19(11-38-26)22(34)28-16/h10-18H,7-9H2,1-6H3,(H,28,34)(H,29,35)(H,30,36) |
| InChIKey | InChI | 1.03 | HOJGTOQKNJHQCA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H]1NC(=O)c2c[se]c(n2)[C@H](CC(C)C)NC(=O)c3c[se]c(n3)[C@H](CC(C)C)NC(=O)c4c[se]c1n4 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH]1NC(=O)c2c[se]c(n2)[CH](CC(C)C)NC(=O)c3c[se]c(n3)[CH](CC(C)C)NC(=O)c4c[se]c1n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)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)CC(C)C)CC(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC1c2nc(c[se]2)C(=O)NC(c3nc(c[se]3)C(=O)NC(c4nc(c[se]4)C(=O)N1)CC(C)C)CC(C)C |
