H2Q
Summary
| Name: | (2~{R})-4-[6-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide |
| Formula: | C20 H23 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 433.478 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-4-[6-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H23N3O6S/c1-19(17(25)21-27,30(2,28)29)9-10-22-13-16-11-15(12-23(16)18(22)26)5-3-4-6-20(14-24)7-8-20/h11-12,24,27H,7-10,13-14H2,1-2H3,(H,21,25)/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | ROJCZRUQKASCDT-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CO)CC3)(C(=O)NO)[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | C[C](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CO)CC3)(C(=O)NO)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CC3)CO)(C(=O)NO)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(CCN1Cc2cc(cn2C1=O)C#CC#CC3(CC3)CO)(C(=O)NO)S(=O)(=O)C |
