PRD_000393
Summary
| Name: | N-(tert-butoxycarbonyl)-L-alanyl-L-alanyl-L-prolyl-L-glutamic acid |
| Formula: | C21 H34 N4 O9 |
| Fomular weight: | 486.516 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, ALA, ALA, PRO, GLU |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(tert-butoxycarbonyl)-L-alanyl-L-alanyl-L-prolyl-L-glutamic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)CCC(=O)O)C1N(C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C)C)CCC1 |
| InChI | InChI | 1.03 | InChI=1S/C21H34N4O9/c1-11(23-20(33)34-21(3,4)5)16(28)22-12(2)18(30)25-10-6-7-14(25)17(29)24-13(19(31)32)8-9-15(26)27/h11-14H,6-10H2,1-5H3,(H,22,28)(H,23,33)(H,24,29)(H,26,27)(H,31,32)/t11-,12?,13-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | KECWTWJLBKYPDJ-FUDCBSFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)OC(C)(C)C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)OC(C)(C)C |
