|
Ligand Download |
||
 | ||
| Ligand Name: 2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1 ,2-benzisothiazol-3(2H)-one 1,1-dioxide | ||
| HET ID: G6X | PubChem: 44543644 | |
| DrugBank: - | ChEMBL: CHEMBL1232938 | |
| Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@]3(C=C[C@@H](C1)O)CCN(C2)CCCCCCN1C(=O)c2c(S1(=O)=O)cccc2 | ||
| Standard InChI: InChI=1S/C29H34N2O6S/c1-36-23-11-10-20-19-30(17-14-29-13-12-21(32)18-25(29)37-27(23)26(20)29)15-6-2-3-7-16-31-28(33)22-8-4-5-9-24(22)38(31,34)35/h4-5,8-13,21,25,32H,2-3,6-7,14-19H2,1H3/t21-,25-,29-/m0/s1 | ||
| Molecular Formula: C29H34N2O6S | Mol. Weight: 538.6551 | Heavy Atoms: 38 |
| Charge: 0 | Is Chiral: True | logP: 4.5822 |
| HBD: 1 | HBA: 8 | TPSA: 104.76 |
| #Bonds: 45 | #Rotatable Bonds: 8 | Shape Complexity: 0.4827586 |
| Stereocomplexity: 0.10344828 | ||