|
| Ligand ID | XVJ |
| InChI | InChI=1S/C34H48N3O11PS2/c1-5-23(4)18-37(51(41,42)26-12-13-28-32(17-26)50-21-35-28)19-30(38)29(36-34(39)48-31-20-44-33-27(31)14-15-43-33)16-24-8-10-25(11-9-24)45-22-49(40,46-6-2)47-7-3/h8-13,17,21,23,27,29-31,33,38H,5-7,14-16,18-20,22H2,1-4H3,(H,36,39)/t23-,27-,29-,30+,31-,33+/m0/s1 |
| InChIKey | PKQJSHMJDBCIKD-GJOHHWMHSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(C[CH](C)CC)[S](=O)(=O)c4ccc5ncsc5c4)cc1)OCC | | CACTVS 3.385 | CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(=O)c4ccc5ncsc5c4)cc1)OCC | | OpenEye OEToolkits 2.0.7 | CC[C@H](C)CN(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5 | | OpenEye OEToolkits 2.0.7 | CCC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5 | | ACDLabs 12.01 | C(Cc1ccc(OCP(OCC)(OCC)=O)cc1)(NC(OC2COC3C2CCO3)=O)C(CN(CC(C)CC)S(c4cc5c(cc4)ncs5)(=O)=O)O |
|
| Formula | C34 H48 N3 O11 P S2 |
| Name | diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 7mai Chain A Residue 101
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
