G96
Summary
| Name: | 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol |
| Formula: | C24 H27 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 461.516 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol |
| OpenEye OEToolkits | 1.7.0 | 4-[2-(4-azanyl-1,2,5-oxadiazol-3-yl)-6-[(2R)-2-azanyl-3-phenyl-propoxy]-1-ethyl-imidazo[4,5-c]pyridin-4-yl]-2-methyl-but-3-yn-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1onc(N)c1c2nc4c(n2CC)cc(OCC(N)Cc3ccccc3)nc4C#CC(O)(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CCn1c2cc(OC[C@H](N)Cc3ccccc3)nc(C#CC(C)(C)O)c2nc1c4nonc4N |
| SMILES | CACTVS | 3.370 | CCn1c2cc(OC[CH](N)Cc3ccccc3)nc(C#CC(C)(C)O)c2nc1c4nonc4N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@@H](Cc4ccccc4)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCC(Cc4ccccc4)N |
| InChI | InChI | 1.03 | InChI=1S/C24H27N7O3/c1-4-31-18-13-19(33-14-16(25)12-15-8-6-5-7-9-15)27-17(10-11-24(2,3)32)20(18)28-23(31)21-22(26)30-34-29-21/h5-9,13,16,32H,4,12,14,25H2,1-3H3,(H2,26,30)/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | YFXZFROOGCONFB-MRXNPFEDSA-N |
