PRD_001206
Summary
| Name: | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfonyl)hexan-3-yl]-L-leucinamide |
| Synonyms: | PHQ-Leu-Leu-Leu-vinylsulfone |
| Formula: | C28 H47 N3 O6 S |
| Formal charge: | 0 |
| Fomular weight: | 553.754 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, LEU, LEU, 2M0 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfonyl)hexan-3-yl]-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | (phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1-methylsulfonyl-hexan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(C)CCC(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C28H47N3O6S/c1-19(2)15-23(13-14-38(7,35)36)29-26(32)24(16-20(3)4)30-27(33)25(17-21(5)6)31-28(34)37-18-22-11-9-8-10-12-22/h8-12,19-21,23-25H,13-18H2,1-7H3,(H,29,32)(H,30,33)(H,31,34)/t23-,24+,25+/m1/s1 |
| InChIKey | InChI | 1.03 | UXVISWMDYFNKOC-DSITVLBTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H](CC[S](C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](CC[S](C)(=O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](CCS(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(CCS(=O)(=O)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 |
