VGB
Summary
| Name: | (5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-8-(propanoylamino)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium |
| Formula: | C19 H26 N3 O4 |
| Formal charge: | 1 |
| Formula weight: | 360.427 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-8-(propanoylamino)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium |
| OpenEye OEToolkits | 1.5.0 | N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-phenethyl-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium-8-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC3c1[n+](cc(n1)CCc2ccccc2)C(C(O)C3O)CO)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)[n+]2cc(CCc3ccccc3)[nH]c12 |
| SMILES | CACTVS | 3.341 | CCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)[n+]2cc(CCc3ccccc3)[nH]c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC(=O)N[C@H]1c2[nH]c(c[n+]2[C@@H]([C@H]([C@@H]1O)O)CO)CCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(=O)NC1c2[nH]c(c[n+]2C(C(C1O)O)CO)CCc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C19H25N3O4/c1-2-15(24)21-16-18(26)17(25)14(11-23)22-10-13(20-19(16)22)9-8-12-6-4-3-5-7-12/h3-7,10,14,16-18,23,25-26H,2,8-9,11H2,1H3,(H,21,24)/p+1/t14-,16-,17-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | QLPMCDAONBPCJU-VDHUWJSZSA-O |
