PRD_002387
Summary
| Name: | Calpetin |
| Formula: | C20 H30 N2 O4 |
| Fomular weight: | 362.463 |
| Component type: | peptide-like |
| Polymer sequences: | P6S, LEU, EJM |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidenehexan-2-yl]amino]pentan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1 |
| InChIKey | InChI | 1.06 | PGGUOGKHUUUWAF-ROUUACIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |
| SMILES | CACTVS | 3.385 | CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 |
