6OI
Summary
| Name: | (2S,5S,6S)-2,6-bis(azanyl)-5-oxidanyl-7-sulfooxy-heptanoic acid |
| Formula: | C7 H16 N2 O7 S |
| Formal charge: | 0 |
| Formula weight: | 272.276 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},5~{S},6~{S})-2,6-bis(azanyl)-5-oxidanyl-7-sulfooxy-heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C7H16N2O7S/c8-4(7(11)12)1-2-6(10)5(9)3-16-17(13,14)15/h4-6,10H,1-3,8-9H2,(H,11,12)(H,13,14,15)/t4-,5-,6-/m0/s1 |
| InChIKey | InChI | 1.03 | BPMKRAHMRLMOPA-ZLUOBGJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CO[S](O)(=O)=O)[C@@H](O)CC[C@H](N)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CO[S](O)(=O)=O)[CH](O)CC[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C(C[C@@H](C(=O)O)N)[C@@H]([C@H](COS(=O)(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(CC(C(=O)O)N)C(C(COS(=O)(=O)O)N)O |
