PRD_001233
Summary
| Name: | cyclic-tris-phenylselenazole |
| Formula: | C36 H30 N6 O3 Se3 |
| Fomular weight: | 831.542 |
| Component type: | peptide-like |
| Polymer sequences: | 30F, PHE, 30F, PHE, 30F, PHE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (4R,11R,18S)-4,11,18-tribenzyl-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(c5nc(C(=O)NC(c2[se]cc3n2)Cc4ccccc4)c[se]5)Cc6ccccc6)Cc7ccccc7 |
| InChI | InChI | 1.03 | InChI=1S/C36H30N6O3Se3/c43-31-28-20-47-35(41-28)26(17-23-12-6-2-7-13-23)39-33(45)30-21-48-36(42-30)27(18-24-14-8-3-9-15-24)38-32(44)29-19-46-34(40-29)25(37-31)16-22-10-4-1-5-11-22/h1-15,19-21,25-27H,16-18H2,(H,37,43)(H,38,44)(H,39,45) |
| InChIKey | InChI | 1.03 | XSSCGBVAFIDWJW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1N[C@@H](Cc2ccccc2)c3[se]cc(n3)C(=O)N[C@@H](Cc4ccccc4)c5[se]cc(n5)C(=O)N[C@@H](Cc6ccccc6)c7[se]cc1n7 |
| SMILES | CACTVS | 3.385 | O=C1N[CH](Cc2ccccc2)c3[se]cc(n3)C(=O)N[CH](Cc4ccccc4)c5[se]cc(n5)C(=O)N[CH](Cc6ccccc6)c7[se]cc1n7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[C@H]2c3nc(c[se]3)C(=O)N[C@H](c4nc(c[se]4)C(=O)N[C@H](c5nc(c[se]5)C(=O)N2)Cc6ccccc6)Cc7ccccc7 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC2c3nc(c[se]3)C(=O)NC(c4nc(c[se]4)C(=O)NC(c5nc(c[se]5)C(=O)N2)Cc6ccccc6)Cc7ccccc7 |
