A1ERY
Summary
| Name: | (2'~{S},3~{R})-1'-[(2~{S})-2-(2-cyclopropyl-4-oxidanylidene-3~{H}-imidazo[4,5-c]pyridin-5-yl)-4-methyl-pentanoyl]-2'-(iminomethyl)spiro[1~{H}-indole-3,4'-pyrrolidine]-2-one |
| Synonyms: | (2'~{S},3~{R})-1'-[(2~{S})-2-(2-cyclopropyl-4-oxidanylidene-3~{H}-imidazo[4,5-c]pyridin-5-yl)-4-methyl-pentanoyl]-2-oxidanylidene-spiro[1~{H}-indole-3,4'-pyrrolidine]-2'-carbonitrile bound form |
| Formula: | C27 H30 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 486.566 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2'~{S},3~{R})-1'-[(2~{S})-2-(2-cyclopropyl-4-oxidanylidene-3~{H}-imidazo[4,5-c]pyridin-5-yl)-4-methyl-pentanoyl]-2'-(iminomethyl)spiro[1~{H}-indole-3,4'-pyrrolidine]-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H30N6O3/c1-15(2)11-21(32-10-9-20-22(25(32)35)31-23(29-20)16-7-8-16)24(34)33-14-27(12-17(33)13-28)18-5-3-4-6-19(18)30-26(27)36/h3-6,9-10,13,15-17,21,28H,7-8,11-12,14H2,1-2H3,(H,29,31)(H,30,36)/b28-13+/t17-,21-,27-/m0/s1 |
| InChIKey | InChI | 1.06 | XOLWPJQZFLDAIZ-RETYRKMRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N1C=Cc2nc([nH]c2C1=O)C3CC3)C(=O)N4C[C@]5(C[C@H]4C=N)C(=O)Nc6ccccc56 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N1C=Cc2nc([nH]c2C1=O)C3CC3)C(=O)N4C[C]5(C[CH]4C=N)C(=O)Nc6ccccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N1C[C@@]2(C[C@H]1C=N)c3ccccc3NC2=O)N4C=Cc5c([nH]c(n5)C6CC6)C4=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)N1CC2(CC1C=N)c3ccccc3NC2=O)N4C=Cc5c([nH]c(n5)C6CC6)C4=O |
