PRD_000414
Summary
| Name: | Meo-Suc-Ala-Ala-Pro-Val-chloromethyl ketone |
| Formula: | C22 H39 Cl N4 O7 |
| Fomular weight: | 507.021 |
| Component type: | peptide-like |
| Polymer sequences: | HMB, ALA, ALA, PRO, VAI, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000252 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(4R)-4-hydroxy-4-methoxybutanoyl]-L-alanyl-L-alanyl-N-[(2R,3S)-1-chloro-2-hydroxy-4-methylpentan-3-yl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-N-[(3S)-1-chloranyl-4-methyl-2-oxidanyl-pentan-3-yl]-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxidanyl-butanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(C)C)C(O)CCl)C1N(C(=O)C(NC(=O)C(NC(=O)CCC(O)OC)C)C)CCC1 |
| InChI | InChI | 1.03 | InChI=1S/C22H39ClN4O7/c1-12(2)19(16(28)11-23)26-21(32)15-7-6-10-27(15)22(33)14(4)25-20(31)13(3)24-17(29)8-9-18(30)34-5/h12-16,18-19,28,30H,6-11H2,1-5H3,(H,24,29)(H,25,31)(H,26,32)/t13-,14-,15?,16?,18?,19-/m0/s1 |
| InChIKey | InChI | 1.03 | FVDKKBYCSINGBW-DIAJEADNSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H](O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)[C@H](O)CCl |
| SMILES | CACTVS | 3.370 | CO[CH](O)CCC(=O)N[CH](C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](C(C)C)[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(CCl)O)NC(=O)CCC(O)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(CCl)O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(O)OC |
