PRD_002175
Summary
| Name: | N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide |
| Formula: | C27 H43 N3 O4 |
| Fomular weight: | 473.648 |
| Component type: | peptide-like |
| Polymer sequences: | 4SJ, TBG, 4SF |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide |
| OpenEye OEToolkits | 1.9.2 | (Z,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenyl-butanoyl]amino]butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(cccc1)C(C)(C)C(C(=O)NC(C(N(C(C(C)C)/C=C(\C(=O)O)C)C)=O)C(C)(C)C)NC |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](\C=C(C)/C(O)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 |
| SMILES | CACTVS | 3.385 | CN[CH](C(=O)N[CH](C(=O)N(C)[CH](C=C(C)C(O)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)[C@@H](/C=C(/C)\C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)c1ccccc1)NC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)C(C=C(C)C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)c1ccccc1)NC |
