ZX5
Summary
| Name: | 3-(1H-indol-3-yl)-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}propanamide |
| Formula: | C18 H25 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 347.409 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-(1H-indol-3-yl)-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}propanamide |
| OpenEye OEToolkits | 1.5.0 | 3-(1H-indol-3-yl)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCC1NC(C(O)C(O)C1O)C)CCc3c2ccccc2nc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1N[C@H](CNC(=O)CCc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.341 | C[CH]1N[CH](CNC(=O)CCc2c[nH]c3ccccc23)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)CCc2c[nH]c3c2cccc3)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(C(C(C(N1)CNC(=O)CCc2c[nH]c3c2cccc3)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H25N3O4/c1-10-16(23)18(25)17(24)14(21-10)9-20-15(22)7-6-11-8-19-13-5-3-2-4-12(11)13/h2-5,8,10,14,16-19,21,23-25H,6-7,9H2,1H3,(H,20,22)/t10-,14+,16+,17+,18+/m0/s1 |
| InChIKey | InChI | 1.03 | QUTVJEWHGONWDR-YCIWZXPNSA-N |
