PRD_001251
Summary
| Name: | ACE-PHE-ALA-THR-ALA-0QE |
| Formula: | C22 H31 Cl N4 O6 |
| Fomular weight: | 482.958 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, PHE, ALA, THR, ALA, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-phenylalanyl-L-alanyl-N-[(2S)-4-chloro-3-oxobutan-2-yl]-L-threoninamide |
| OpenEye OEToolkits | 1.7.6 | (2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]propanoyl]amino]-N-[(2S)-4-chloranyl-3-oxidanylidene-butan-2-yl]-3-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClCC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)C)C(O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C22H31ClN4O6/c1-12(18(30)11-23)24-22(33)19(14(3)28)27-20(31)13(2)25-21(32)17(26-15(4)29)10-16-8-6-5-7-9-16/h5-9,12-14,17,19,28H,10-11H2,1-4H3,(H,24,33)(H,25,32)(H,26,29)(H,27,31) |
| InChIKey | InChI | 1.03 | KLCTUNOBSQKEHS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)CCl |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](NC(=O)[CH](C)NC(=O)[CH](Cc1ccccc1)NC(C)=O)C(=O)N[CH](C)C(=O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)CCl)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C(=O)NC(C)C(=O)CCl)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C)O |
