|
| Ligand ID | XO5 |
| InChI | InChI=1S/C22H32FN3O3S/c1-16-18-12-19(23)13-21(16)24-30(28,29)10-4-2-3-5-20-15-25(14-18)8-9-26(20)22(27)11-17-6-7-17/h12-13,17,20,24H,2-11,14-15H2,1H3/t20-/m0/s1 |
| InChIKey | BECGOHMCBYNLSS-FQEVSTJZSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | Cc1c2C[N@@]3CCN([C@@H](CCCCC[S](=O)(=O)Nc1cc(F)c2)C3)C(=O)CC4CC4 | | ACDLabs 12.01 | Fc1cc2CN3CCN(C(=O)CC4CC4)C(CCCCCS(=O)(=O)Nc(c1)c2C)C3 | | OpenEye OEToolkits 2.0.7 | Cc1c2cc(cc1NS(=O)(=O)CCCCC[C@H]3C[N@](C2)CCN3C(=O)CC4CC4)F | | OpenEye OEToolkits 2.0.7 | Cc1c2cc(cc1NS(=O)(=O)CCCCCC3CN(C2)CCN3C(=O)CC4CC4)F | | CACTVS 3.385 | Cc1c2C[N]3CCN([CH](CCCCC[S](=O)(=O)Nc1cc(F)c2)C3)C(=O)CC4CC4 |
|
| Formula | C22 H32 F N3 O3 S |
| Name | (1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 8fb2 Chain B Residue 4000
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
