KTO
Summary
| Name: | (2~{S})-2-azanyl-3-[(2~{R},3~{S})-2-oxidanyl-3-[[(1~{S},5~{R})-3-oxidanylidene-9-azabicyclo[3.3.1]nonan-9-yl]oxy]-1,2-dihydroindol-3-yl]propanal |
| Formula: | C19 H25 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 375.419 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-3-[(2~{R},3~{S})-2-oxidanyl-3-[[(1~{S},5~{R})-3-oxidanylidene-9-azabicyclo[3.3.1]nonan-9-yl]oxy]-1,2-dihydroindol-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H25N3O5/c20-15(17(24)25)10-19(14-6-1-2-7-16(14)21-18(19)26)27-22-11-4-3-5-12(22)9-13(23)8-11/h1-2,6-7,11-12,15,18,21,26H,3-5,8-10,20H2,(H,24,25)/t11-,12+,15-,18+,19-/m0/s1 |
| InChIKey | InChI | 1.06 | DAGIMLIXPYMDAL-UMJFATCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](C[C@@]1(ON2[C@H]3CCC[C@@H]2CC(=O)C3)[C@@H](O)Nc4ccccc14)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](C[C]1(ON2[CH]3CCC[CH]2CC(=O)C3)[CH](O)Nc4ccccc14)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)[C@]([C@H](N2)O)(C[C@@H](C(=O)O)N)ON3[C@@H]4CCC[C@H]3CC(=O)C4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(C(N2)O)(CC(C(=O)O)N)ON3C4CCCC3CC(=O)C4 |
