PRD_001069
Summary
| Name: | N-acetyl-L-alanyl-L-alanyl-N-[(2S)-1-hydroxypropan-2-yl]-L-prolinamide |
| Formula: | C16 H28 N4 O5 |
| Fomular weight: | 356.417 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ALA, ALA, PRO, 2A1 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_900023 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-alanyl-L-alanyl-N-[(2S)-1-hydroxypropan-2-yl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-oxidanylpropan-2-yl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C)CO)C1N(C(=O)C(NC(=O)C(NC(=O)C)C)C)CCC1 |
| InChI | InChI | 1.03 | InChI=1S/C16H28N4O5/c1-9(8-21)17-15(24)13-6-5-7-20(13)16(25)11(3)19-14(23)10(2)18-12(4)22/h9-11,13,21H,5-8H2,1-4H3,(H,17,24)(H,18,22)(H,19,23)/t9-,10?,11?,13?/m0/s1 |
| InChIKey | InChI | 1.03 | KSORQDIMNOKZGR-UZJKLBMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)NC(=O)[C@H](C)NC(C)=O |
| SMILES | CACTVS | 3.370 | C[CH](CO)NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(=O)[CH](C)NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(CO)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)C |
