PRD_001252
Summary
| Name: | ACE-ILE-ALA-THR-ALA-0QE |
| Formula: | C19 H33 Cl N4 O6 |
| Fomular weight: | 448.942 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ILE, ALA, THR, ALA, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-isoleucyl-L-alanyl-N-[(2R)-4-chloro-3-oxobutan-2-yl]-L-threoninamide |
| OpenEye OEToolkits | 1.7.6 | (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-chloranyl-3-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-3-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)CCl)C)C(NC(=O)C(NC(=O)C(NC(=O)C)C(C)CC)C)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C19H33ClN4O6/c1-7-9(2)15(23-13(6)26)18(29)22-11(4)17(28)24-16(12(5)25)19(30)21-10(3)14(27)8-20/h9-12,15-16,25H,7-8H2,1-6H3,(H,21,30)(H,22,29)(H,23,26)(H,24,28) |
| InChIKey | InChI | 1.03 | KJBGUHIZQDOGTQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)CCl |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](C)C(=O)N[CH]([CH](C)O)C(=O)N[CH](C)C(=O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)CCl)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)CCl)NC(=O)C |
