Structure of PDB 8try Chain B Binding Site BS02 |
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| Ligand ID | QU0 |
| InChI | InChI=1S/C25H34N4O4S/c1-6-25(2,3)19-12-14-20(15-13-19)34(31,32)28-21(16-18-10-8-7-9-11-18)22(30)17-23-26-24(27-33-23)29(4)5/h7-15,21-22,28,30H,6,16-17H2,1-5H3/t21-,22-/m0/s1 |
| InChIKey | MDDQVOFJDJRHHJ-VXKWHMMOSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CCC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)[C@H](Cc3nc(no3)N(C)C)O | | CACTVS 3.385 | CCC(C)(C)c1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccccc2)[CH](O)Cc3onc(n3)N(C)C | | CACTVS 3.385 | CCC(C)(C)c1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cc3onc(n3)N(C)C | | OpenEye OEToolkits 2.0.7 | CCC(C)(C)c1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2)C(Cc3nc(no3)N(C)C)O | | ACDLabs 12.01 | CN(C)c1nc(CC(O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(cc2)C(C)(C)CC)on1 |
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| Formula | C25 H34 N4 O4 S |
| Name | N-{(2S,3S)-4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-3-hydroxy-1-phenylbutan-2-yl}-4-(2-methylbutan-2-yl)benzene-1-sulfonamide |
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| DrugBank | |
| ZINC |
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| PDB chain | 8try Chain B Residue 1802
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