PRD_000989
Summary
| Name: | ISOAMYLPHOSPHONYL-GLY-PRO-ALA |
| Formula: | C15 H28 N3 O6 P |
| Fomular weight: | 377.373 |
| Component type: | peptide-like |
| Polymer sequences: | IPI, GLY, PRO, ALA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(R)-hydroxy(3-methylbutyl)phosphoryl]glycyl-L-prolyl-L-alanine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-1-[2-[[3-methylbutyl(oxidanyl)phosphoryl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)C)C1N(C(=O)CNP(=O)(O)CCC(C)C)CCC1 |
| InChI | InChI | 1.03 | InChI=1S/C15H28N3O6P/c1-10(2)6-8-25(23,24)16-9-13(19)18-7-4-5-12(18)14(20)17-11(3)15(21)22/h10-12H,4-9H2,1-3H3,(H,17,20)(H,21,22)(H2,16,23,24)/t11-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | FMIAZEMENAMIGY-NEPJUHHUSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CC[P](O)(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)CC[P](O)(=O)NCC(=O)N1CCC[CH]1C(=O)N[CH](C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNP(=O)(CCC(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CCP(=O)(NCC(=O)N1CCCC1C(=O)NC(C)C(=O)O)O |
