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| Ligand ID | BJM |
| InChI | 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 | KMSQNYQXZPWGMJ-YQBUGCKMSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | C1C2CC2N(C1C=N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N | | 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 | | 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 | | 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 |
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| Formula | C18 H27 N3 O2 |
| 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;
Saxagliptin, bound form |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 3bjm Chain B Residue 2
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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