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| Ligand ID | TK7 |
| InChI | InChI=1S/C34H52N3O11PS/c1-5-24(6-2)20-37(50(41,42)28-15-11-26(35)12-16-28)21-31(38)30(36-34(39)48-32-22-44-33-29(32)17-18-43-33)19-25-9-13-27(14-10-25)45-23-49(40,46-7-3)47-8-4/h9-16,24,29-33,38H,5-8,17-23,35H2,1-4H3,(H,36,39)/t29-,30-,31+,32-,33+/m0/s1 |
| InChIKey | BEYLPLHLWVCWJA-NKVOBILMSA-N |
| SMILES | | Software | SMILES |
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| 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(CC(CC)CC)[S](=O)(=O)c4ccc(N)cc4)cc1)OCC | | OpenEye OEToolkits 2.0.7 | CCC(CC)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N | | OpenEye OEToolkits 2.0.7 | CCC(CC)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)c4ccc(cc4)N | | CACTVS 3.385 | CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc(N)cc4)cc1)OCC | | ACDLabs 12.01 | C(C(Cc1ccc(cc1)OCP(OCC)(OCC)=O)NC(=O)OC2COC3C2CCO3)(CN(CC(CC)CC)S(c4ccc(cc4)N)(=O)=O)O |
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| Formula | C34 H52 N3 O11 P S |
| Name | diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6w6s Chain A Residue 201
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[Download structure with residue number starting from 1]
[View ligand structure]
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