SH1
Summary
| Name: | N-[(2-PHENYLETHYL)SULFONYL]-D-SERYL-N-[(1S)-4-[(DIAMINOMETHYLENE)AMINO]-1-(HYDROXYMETHYL)BUTYL]-L-ALANINAMIDE |
| Formula: | C20 H34 N6 O6 S |
| Formal charge: | 0 |
| Formula weight: | 486.586 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(2-phenylethyl)sulfonyl]-D-seryl-N-[(1S)-4-[(diaminomethylidene)amino]-1-(hydroxymethyl)butyl]-L-alaninamide |
| OpenEye OEToolkits | 1.5.0 | (2R)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxy-pentan-2-yl]amino]-1-oxo-propan-2-yl]-3-hydroxy-2-(phenethylsulfonylamino)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(CCC/N=C(\N)N)CO)C(NC(=O)C(NS(=O)(=O)CCc1ccccc1)CO)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](NC(=O)[C@@H](CO)N[S](=O)(=O)CCc1ccccc1)C(=O)N[C@H](CO)CCCN=C(N)N |
| SMILES | CACTVS | 3.341 | C[CH](NC(=O)[CH](CO)N[S](=O)(=O)CCc1ccccc1)C(=O)N[CH](CO)CCCN=C(N)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)CO)NC(=O)[C@@H](CO)NS(=O)(=O)CCc1ccccc1 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)NC(CCCN=C(N)N)CO)NC(=O)C(CO)NS(=O)(=O)CCc1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C20H34N6O6S/c1-14(18(29)25-16(12-27)8-5-10-23-20(21)22)24-19(30)17(13-28)26-33(31,32)11-9-15-6-3-2-4-7-15/h2-4,6-7,14,16-17,26-28H,5,8-13H2,1H3,(H,24,30)(H,25,29)(H4,21,22,23)/t14-,16-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | RWZMJXITHWDHNE-BHYGNILZSA-N |
