PRD_000708
Summary
| Name: | AIAF, ACE ILE ALA PHA |
| Formula: | C20 H31 N3 O4 |
| Fomular weight: | 377.478 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ILE, ALA, PHL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-isoleucyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (2S,3S)-2-acetamido-3-methyl-N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]amino]propan-2-yl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)CO)C)C(C)CC)C |
| InChI | InChI | 1.03 | InChI=1S/C20H31N3O4/c1-5-13(2)18(22-15(4)25)20(27)21-14(3)19(26)23-17(12-24)11-16-9-7-6-8-10-16/h6-10,13-14,17-18,24H,5,11-12H2,1-4H3,(H,21,27)(H,22,25)(H,23,26)/t13-,14-,17+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | MYADRSXZVGTFHG-KNCCTNLNSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1 |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](CO)Cc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)CO)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(C)C(=O)NC(Cc1ccccc1)CO)NC(=O)C |
