PRD_002204
Summary
| Name: | |
| Formula: | C21 H34 N4 O7 |
| Fomular weight: | 454.517 |
| Component type: | peptide-like |
| Polymer sequences: | 5OM, DPR, ALA, DAL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | (3~{S},6~{R},9~{S},12~{R})-3-[6,6-bis(oxidanyl)-6-[(2~{S})-oxiran-2-yl]hexyl]-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H34N4O7/c1-12-17(26)22-13(2)18(27)24-14(7-4-3-5-9-21(30,31)16-11-32-16)20(29)25-10-6-8-15(25)19(28)23-12/h12-16,30-31H,3-11H2,1-2H3,(H,22,26)(H,23,28)(H,24,27)/t12-,13+,14-,15+,16-/m0/s1 |
| InChIKey | InChI | 1.06 | XCORHWCLHJSFPU-NPJQDHAYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(O)(O)[C@@H]3CO3)NC1=O |
| SMILES | CACTVS | 3.385 | C[CH]1NC(=O)[CH](C)NC(=O)[CH]2CCCN2C(=O)[CH](CCCCCC(O)(O)[CH]3CO3)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)C)CCCCCC([C@@H]3CO3)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C)CCCCCC(C3CO3)(O)O |
