PRD_000419
Summary
| Name: | Acetyl-L-alanyl-L-alanyl-L-phenylalanyl-L-alanine chloromethyl ketone, AcAAPACK |
| Formula: | C21 H29 Cl N4 O5 |
| Fomular weight: | 452.932 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ALA, ALA, PHE, ALA, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000291 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-alanyl-L-alanyl-N-[(2S)-4-chloro-3-oxobutan-2-yl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S)-4-chloranyl-3-oxidanylidene-butan-2-yl]-3-phenyl-propanamide |
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)C)C)Cc1ccccc1)C |
| InChI | InChI | 1.03 | InChI=1S/C21H29ClN4O5/c1-12(18(28)11-22)24-21(31)17(10-16-8-6-5-7-9-16)26-20(30)14(3)25-19(29)13(2)23-15(4)27/h5-9,12-14,17H,10-11H2,1-4H3,(H,23,27)(H,24,31)(H,25,29)(H,26,30)/t12-,13-,14+,17?/m0/s1 |
| InChIKey | InChI | 1.03 | RLGLSFHUJTXNBA-NRMMMPIQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)C(=O)CCl |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](C)NC(=O)[CH](C)NC(C)=O)C(=O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)CCl)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C |
