3V5
Summary
| Name: | (3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline |
| Synonyms: | olivanic acid analog, open from |
| Formula: | C11 H19 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 289.351 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline |
| OpenEye OEToolkits | 1.7.6 | (2R,3S,5S)-3-[(aminomethylamino)methylsulfanyl]-5-[(2S)-1,3-bis(oxidanylidene)butan-2-yl]pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(C(C=O)C1NC(C(=O)O)C(SCNCN)C1)C |
| InChI | InChI | 1.03 | InChI=1S/C11H19N3O4S/c1-6(16)7(3-15)8-2-9(19-5-13-4-12)10(14-8)11(17)18/h3,7-10,13-14H,2,4-5,12H2,1H3,(H,17,18)/t7-,8-,9-,10-/m0/s1 |
| InChIKey | InChI | 1.03 | SKDDBJCIWUNJNL-XKNYDFJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)[C@H](C=O)[C@@H]1C[C@H](SCNCN)[C@H](N1)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)[CH](C=O)[CH]1C[CH](SCNCN)[CH](N1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)[C@H](C=O)[C@@H]1C[C@@H]([C@H](N1)C(=O)O)SCNCN |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)C(C=O)C1CC(C(N1)C(=O)O)SCNCN |
