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| Ligand ID | XVP |
| InChI | InChI=1S/C34H51N2O12PS/c1-5-24(4)19-36(50(41,42)28-14-10-26(21-37)11-15-28)20-31(38)30(35-34(39)48-32-22-44-33-29(32)16-17-43-33)18-25-8-12-27(13-9-25)45-23-49(40,46-6-2)47-7-3/h8-15,24,29-33,37-38H,5-7,16-23H2,1-4H3,(H,35,39)/t24-,29-,30-,31+,32-,33+/m0/s1 |
| InChIKey | ZDFOHGSCDGSGKK-NRCXORKASA-N |
| SMILES | | Software | SMILES |
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| 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)c4ccc(CO)cc4)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)c4ccc(CO)cc4)cc1)OCC | | ACDLabs 12.01 | C(C(Cc1ccc(cc1)OCP(OCC)(OCC)=O)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(C)CC)S(c4ccc(cc4)CO)(=O)=O)O | | OpenEye OEToolkits 2.0.7 | CCC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)CO | | 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)c4ccc(cc4)CO |
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| Formula | C34 H51 N2 O12 P S |
| Name | diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7lec Chain B Residue 101
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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