J13
Summary
| Name: | (1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate |
| Formula: | C15 H26 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 374.39 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate |
| OpenEye OEToolkits | 1.7.6 | (1S,2R,3S,4S,5S,6R)-2-(8-azidooctanoylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C(C(C(C(C1)O)O)O)C(=O)[O-])NC(=O)CCCCCCCN=[N+]=[N-] |
| InChI | InChI | 1.03 | InChI=1S/C15H26N4O7/c16-19-17-7-5-3-1-2-4-6-8(20)18-10-9(15(25)26)11(21)13(23)14(24)12(10)22/h9-14,21-24H,1-7H2,(H,18,20)(H,25,26)/t9-,10+,11+,12-,13-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | BTDXZNFDEBZDRR-KTEZLCCFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](NC(=O)CCCCCCCN=[N+]=[N-])[C@@H]1O)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O)[CH]([CH](NC(=O)CCCCCCCN=[N+]=[N-])[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C(CCCC(=O)N[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)C(=O)O)CCCN=[N+]=[N-] |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(CCCC(=O)NC1C(C(C(C(C1O)O)O)O)C(=O)O)CCCN=[N+]=[N-] |
