BJM
Summary
| Name: | (2~{S})-2-azanyl-1-[(1~{S},3~{S},5~{S})-3-(iminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(5~{R},7~{S})-3-oxidanyl-1-ad amantyl]ethanone |
| Synonyms: | Saxagliptin, bound form |
| Formula: | C18 H27 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 317.426 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-azanyl-1-[(1~{S},3~{S},5~{S})-3-(iminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(5~{R},7~{S})-3-oxidanyl-1-adamantyl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H27N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h8,10-15,19,23H,1-7,9,20H2/t10-,11+,12-,13+,14+,15-,17+,18-/m1/s1 |
| InChIKey | InChI | 1.03 | KMSQNYQXZPWGMJ-YQBUGCKMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](C(=O)N1[C@@H](C[C@@H]2C[C@H]12)C=N)C34C[C@H]5C[C@H](CC(O)(C5)C3)C4 |
| SMILES | CACTVS | 3.385 | N[CH](C(=O)N1[CH](C[CH]2C[CH]12)C=N)C34C[CH]5C[CH](CC(O)(C5)C3)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1[C@@H]2C[C@@H]2N([C@@H]1C=N)C(=O)[C@H](C34C[C@H]5C[C@@H](C3)CC(C5)(C4)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1C2CC2N(C1C=N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N |
