PRD_002352
Summary
| Name: | |
| Formula: | C22 H31 N3 O7 |
| Fomular weight: | 449.497 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, VAL, ALA, FL6, CF0 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (3~{S})-3-[[(2~{S})-2-[[(2~{S})-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxidanylidene-pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H31N3O7/c1-13(2)19(25-22(30)32-12-16-9-7-6-8-10-16)21(29)23-14(3)20(28)24-17(15(4)26)11-18(27)31-5/h6-10,13-14,17,19H,11-12H2,1-5H3,(H,23,29)(H,24,28)(H,25,30)/t14-,17-,19-/m0/s1 |
| InChIKey | InChI | 1.06 | BXVRSPVFYKPTNU-FNHZYXHNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)=O |
| SMILES | CACTVS | 3.385 | COC(=O)C[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)C)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)OC)C(=O)C)NC(=O)OCc1ccccc1 |
