E9R
Summary
| Name: | (2~{S})-6-[4-(hydroxymethyl)-3-oxidanyl-pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid |
| Formula: | C20 H25 N2 O6 |
| Formal charge: | 1 |
| Formula weight: | 389.422 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-6-[4-(hydroxymethyl)-3-oxidanyl-pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H24N2O6/c23-13-16-9-11-22(12-18(16)24)10-5-4-8-17(19(25)26)21-20(27)28-14-15-6-2-1-3-7-15/h1-3,6-7,9,11-12,17,23H,4-5,8,10,13-14H2,(H2-,21,24,25,26,27)/p+1/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | MCKINXUETXTBTK-KRWDZBQOSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | OCc1cc[n+](CCCC[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1O |
| SMILES | CACTVS | 3.385 | OCc1cc[n+](CCCC[CH](NC(=O)OCc2ccccc2)C(O)=O)cc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)N[C@@H](CCCC[n+]2ccc(c(c2)O)CO)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)NC(CCCC[n+]2ccc(c(c2)O)CO)C(=O)O |
