0M6
Summary
| Name: | N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide |
| Synonyms: | SNJ-1715, bound form |
| Formula: | C17 H27 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 353.48 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-N-[(2S)-1,4-bis(oxidanyl)butan-2-yl]-4-methyl-2-(phenylcarbamothioylamino)pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S=C(Nc1ccccc1)NC(C(=O)NC(CCO)CO)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C17H27N3O3S/c1-12(2)10-15(16(23)18-14(11-22)8-9-21)20-17(24)19-13-6-4-3-5-7-13/h3-7,12,14-15,21-22H,8-11H2,1-2H3,(H,18,23)(H2,19,20,24)/t14-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | OXLJDYBAHYSQNA-GJZGRUSLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@H](CO)CCO |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=S)Nc1ccccc1)C(=O)N[CH](CO)CCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N[C@@H](CCO)CO)NC(=S)Nc1ccccc1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(CCO)CO)NC(=S)Nc1ccccc1 |
