PRD_002200
Summary
| Name: | N-benzoyl-L-leucyl-L-leucine |
| Formula: | C19 H28 N2 O4 |
| Fomular weight: | 348.437 |
| Component type: | peptide-like |
| Polymer sequences: | BEZ, LEU, LEU |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-benzoyl-L-leucyl-L-leucine |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[[(2S)-2-benzamido-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(c1ccccc1)NC(C(=O)NC(C(=O)O)CC(C)C)CC(C)C |
| InChI | InChI | 1.06 | InChI=1S/C19H28N2O4/c1-12(2)10-15(20-17(22)14-8-6-5-7-9-14)18(23)21-16(19(24)25)11-13(3)4/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1 |
| InChIKey | InChI | 1.06 | SFWSIDCDOVCIPW-HOTGVXAUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)c1ccccc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)c1ccccc1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)c1ccccc1 |
