E8J
Summary
| Name: | (1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide |
| Formula: | C21 H31 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 433.501 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide |
| OpenEye OEToolkits | 2.0.6 | (1~{R},3~{S},4~{S})-~{N}-(3-methoxypyrazin-2-yl)-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)Nc3nccnc3OC)CCCCC |
| InChI | InChI | 1.03 | InChI=1S/C21H31N5O5/c1-3-4-5-6-14(12-16(27)25-30)21(29)26-15-8-7-13(11-15)17(26)19(28)24-18-20(31-2)23-10-9-22-18/h9-10,13-15,17,30H,3-8,11-12H2,1-2H3,(H,25,27)(H,22,24,28)/t13-,14+,15+,17-/m0/s1 |
| InChIKey | InChI | 1.03 | JIGFOUXSTZPRRF-HWMZRRJGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCC[C@H](CC(=O)NO)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc3nccnc3OC |
| SMILES | CACTVS | 3.385 | CCCCC[CH](CC(=O)NO)C(=O)N1[CH]2CC[CH](C2)[CH]1C(=O)Nc3nccnc3OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCC[C@H](CC(=O)NO)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc3c(nccn3)OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCC(CC(=O)NO)C(=O)N1C2CCC(C2)C1C(=O)Nc3c(nccn3)OC |
