|
| Ligand ID | A60 |
| InChI | InChI=1S/C29H41N3O7S/c1-3-20(4-2)17-32(40(35,36)23-12-10-22(30)11-13-23)18-26(33)25(16-21-8-6-5-7-9-21)31-29(34)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,33H,3-4,14-19,30H2,1-2H3,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1 |
| InChIKey | GEBDYIIQOXRGOM-AJIIGFCHSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 12.01 | O=S(=O)(c1ccc(N)cc1)N(CC(CC)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4 | | OpenEye OEToolkits 1.7.0 | CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N | | CACTVS 3.370 | CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(N)cc4 | | OpenEye OEToolkits 1.7.0 | CCC(CC)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N | | CACTVS 3.370 | CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4 |
|
| Formula | C29 H41 N3 O7 S |
| Name | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000098208628
|
| PDB chain | 6w6r Chain A Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
