PRD_001230
Summary
| Name: | D-valyl-N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-L-leucinamide |
| Synonyms: | D-VAL-LEU-LYS-chloromethylketone |
| Formula: | C18 H37 Cl N4 O3 |
| Formal charge: | 0 |
| Fomular weight: | 392.964 |
| Component type: | peptide-like |
| Polymer sequences: | DVA, LEU, LYK, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | D-valyl-N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-N-[(2S,3S)-7-azanyl-1-chloranyl-2-oxidanyl-heptan-3-yl]-2-[[(2R)-2-azanyl-3-methyl-butanoyl]amino]-4-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CCCCN)C(O)CCl)C(NC(=O)C(N)C(C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C18H37ClN4O3/c1-11(2)9-14(23-18(26)16(21)12(3)4)17(25)22-13(15(24)10-19)7-5-6-8-20/h11-16,24H,5-10,20-21H2,1-4H3,(H,22,25)(H,23,26)/t13-,14-,15+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | NJRUTHUXGPMPJA-CAOSSQGBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)[C@H](O)CCl |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](N)C(C)C)C(=O)N[CH](CCCCN)[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)[C@@H](CCl)O)NC(=O)[C@@H](C(C)C)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(CCCCN)C(CCl)O)NC(=O)C(C(C)C)N |
